Computational Chemistry Data for Small Molecules (doi:10.7910/DVN/SJ00MZ)

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Computational Chemistry Data for Small Molecules

doi:10.7910/DVN/SJ00MZ

Harvard Dataverse

2018-08-29

23

Miller, Jonathan, 2018, "Computational Chemistry Data for Small Molecules", https://doi.org/10.7910/DVN/SJ00MZ, Harvard Dataverse, V23

Computational Chemistry Data for Small Molecules

doi:10.7910/DVN/SJ00MZ

Miller, Jonathan

Harvard Dataverse

Miller, Jonathan

Miller, Jonathan

2018-08-29

https://doi.org/10.7910/DVN/SJ00MZ

Chemistry

Data associated with computational chemistry program output for a selection of mostly small molecules.

Filenames used are arbitrary. When point group symmetry was taken into consideration (i.e. not 'C1'), the point group symmetry and input coordinates were determined with Gabedit 2.4.8. For example, a detected Dinfh (D_infinity_h) symmetry was specified as Dnh 4 (D4h); please see the file metadata. Please check geometry co-ordinate data carefully when comparing the same molecules with different calculations.

CC BY 4.0 (attribution required).

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AlBr3.txt

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Aluminium tribromide (AlBr3) DFT B3LYP 6-31+G(d,p) geometry, energy and frequency analysis data. D3h point group symmetry.

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AlCl3.31

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry NBO output file.

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AlCl3.37

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry NBO output file (natural bonding orbitals).

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AlCl3.40

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry NBO output file (molecular orbitals).

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AlCl3.46

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry NBO output file.

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AlCl3_AUG.txt

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Aluminium trichloride (AlCl3) RHF aug-cc-pVTZ geometry, energy and frequency analysis data. D3h point group symmetry.

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AlCl3_FREQ.txt

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry frequency analysis.

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AlCl3_NBO.txt

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Aluminium trichloride (monomer) DFT B3LYP 6-311G(d) geometry and NBO output.

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AlCl3_SYM.txt

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Aluminium trichloride (AlCl3) DFT B3LYP 6-31+G(d,p) geometry, energy and frequency analysis data. D3h point group symmetry.

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ammonia.txt

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Ammonia DFT B3LYP 6-311G(d,p) geometry and frequency analysis.

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ammonia_aug.txt

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Ammonia (NH3) RHF aug-cc-pVTZ geometry, energy and frequency analysis data. C3v point group symmetry.

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ammonia_aug_MP2.txt

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Ammonia (NH3) RHF aug-cc-pVTZ (+ MP2 gradient correlation) geometry, energy and frequency analysis data. C3v point group symmetry.

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Ammonia_NBO.txt

Text:

Ammonia (NH3) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis data. C3v point group symmetry.

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ammonia_sym.txt

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Ammonia (NH3) DFT B3LYP 6-311G(d,p) geometry, energy and frequency analysis data. C3v point group symmetry.

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benzene1.31

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Benzene DFT B3LYP 6-311G(d,p) geometry NBO output file.

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benzene1.37

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Benzene DFT B3LYP 6-311G(d,p) geometry NBO output file (natural bonding orbitals).

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benzene1.40

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Benzene DFT B3LYP 6-311G(d,p) geometry NBO output file (molecular orbitals).

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benzene1.46

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Benzene DFT B3LYP 6-311G(d,p) geometry NBO output file.

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BF3.31

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Boron trifluoride DFT B3LYP 6-311G(d,p) NBO output.

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BF3.40

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Boron trifluoride DFT B3LYP 6-311G(d,p) NBO output (molecular orbitals).

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BF3.46

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Boron trifluoride DFT B3LYP 6-311G(d,p) NBO output.

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BF3_B1.31

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Boron trifluoride RHF 6-311G(d,p) geometry (+MP2 correlation) NBO output.

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BF3_B1.37

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Boron trifluoride RHF 6-311G(d,p) geometry (+MP2 correlation) NBO output (natural bonding orbitals).

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BF3_B1.40

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Boron trifluoride RHF 6-311G(d,p) geometry (+MP2 correlation) NBO output (molecular orbitals).

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BF3_B1.46

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Boron trifluoride RHF 6-311G(d,p) geometry (+MP2 correlation) NBO output.

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BF3_FREQ_BIG.txt

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Boron trifluoride DFT B3LYP 6-311++G(2d,p) frequency analysis data. D3h symmetry.

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BF3_MP2_NBO.txt

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Boron tifluoride RHF 6-311G(d,p) geometry and post-HF MP2 electron correlation, including NBO output.

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BF3_NBO.txt

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Boron tifluoride DFT B3LYP 6-31G(d,p) geometry, including NBO.

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BF3_NBO_1.txt

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Boron tifluoride DFT B3LYP 6-311G(d,p) geometry, including NBO output.

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BF3_SYMMETRY.txt

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Boron trifluoride DFT B3LYP 6-311G(d) geometry and frequency analysis output data. D3h point group symmetry.

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boron_trifluoride.txt

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Boron trifluoride DFT B3LYP 6-31G(d,p) geometry.

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butadiene.txt

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Butadiene DFT B3LYP 6-31G(d,p) geometry.

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butadiene2.txt

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Butadiene Semi-empirical PM7 geometry.

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butadiene_NBO.txt

Text:

Butadiene DFT B3LYP 6-31G(d,p) geometry, including NBO.

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C4H6.31

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Butadiene DFT B3LYP 6-31G(d,p) geometry and NBO output file.

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C4H6.37

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Butadiene DFT B3LYP 6-31G(d,p) geometry and NBO output file (natural bonding orbitals).

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C4H6.40

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Butadiene DFT B3LYP 6-31G(d,p) geometry and NBO output file (molecular orbitals).

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C4H6.46

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Butadiene DFT B3LYP 6-31G(d,p) geometry and NBO output file.

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C60_DFT.txt

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Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) single-point energy (geometry undefined).

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C60_ELF.jpg

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Buckminsterfullerene (C60) Savin ELF using DFT B3LYP 6-31G(d) data (see C60_DFT) via Gabedit 2.4.8. Isosurface value = 0.8.

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C6H6_freq.txt

Text:

Benzene DFT B3LYP 6-311G(d,p) frequency analysis.

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C6H6_NBO.txt

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Benzene DFT B3LYP 6-311G(d,p) geometry and NBO output.

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carbon_dioxide1.txt

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Carbon dioxide DFT B3LYP 6-31G(d,p) geometry.

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carbon_dioxide1a.txt

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Carbon dioxide DFT B3LYP 6-31G(d,p) geometry, including NBO output.

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carbon_dioxide2.txt

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Carbon dioxide DFT B3LYP 6-311G(d) geometry.

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carbon_dioxide2a.txt

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Carbon dioxide DFT B3LYP 6-311G(d) geometry, including NBO output.

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carbon_dioxide3.txt

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Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry.

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carbon_dioxide3a.txt

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry, including NBO output.

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carbon_monoxide1.txt

Text:

Carbon monoxide DFT B3LYP 6-31G(d) geometry.

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carbon_monoxide1a.txt

Text:

Carbon monoxide DFT B3LYP 6-31G(d) geometry, including NBO output.

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carbon_monoxide2.txt

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Carbon monoxide DFT B3LYP 6-311G(d) geometry.

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carbon_monoxide2a.txt

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Carbon monoxide DFT B3LYP 6-311G(d) geometry, including NBO output.

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carbon_monoxide3.txt

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Carbon monoxide DFT B3LYP 6-311++G(d,p) geometry

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carbon_monoxide3a.txt

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Carbon monoxide DFT B3LYP 6-311++G(d,p) geometry, including NBO output.

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CH2CH2.31

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Ethene DFT B3LYP 6-31G(d,p) NBO output file.

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CH2CH2.37

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Ethene DFT B3LYP 6-31G(d,p) NBO output file (natural bonding orbitals).

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CH2CH2.40

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Ethene DFT B3LYP 6-31G(d,p) NBO output file (molecular orbitals).

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CH2CH2.46

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Ethene DFT B3LYP 6-31G(d,p) output file.

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CH4.31

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Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.

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CH4.37

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Methane DFT B3LYP 6-311G(d,p) NBO output data (NBO). Td point group symmetry.

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CH4.39

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Methane DFT B3LYP 6-311G(d,p) NBO output data (NLMO). Td point group symmetry.

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CH4.40

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Methane DFT B3LYP 6-311G(d,p) NBO output data (MO). Td point group symmetry.

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CH4.46

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Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.

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CH4_FREQ.txt

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Methane DFT B3LYP 6-311G(d,p) frequency analysis and NBO energy output data. Td point group symmetry.

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CH4_MO.png

Text:

Methane DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.

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CO.31

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Carbon monoxide DFT B3LYP 6-311G(d) NBO output file.

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CO.40

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Carbon monoxide DFT B3LYP 6-311G(d) NBO output file (molecular orbitals).

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CO.46

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Carbon monoxide DFT B3LYP 6-311G(d) NBO output file.

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CO2.31

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Carbon dioxide DFT B3LYP 6-31G(d,p) NBO output file.

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CO2.40

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Carbon dioxide DFT B3LYP 6-31G(d,p) NBO output file (molecular orbitals).

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CO2.46

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Carbon dioxide DFT B3LYP 6-31G(d,p) NBO output file.

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CO2_A.31

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Carbon dioxide DFT B3LYP 6-311G(d) NBO output file.

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CO2_A.40

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Carbon dioxide DFT B3LYP 6-311G(d) NBO output file (molecular orbitals).

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CO2_A.46

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Carbon dioxide DFT B3LYP 6-311G(d) NBO output file.

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CO2_ACCURATE_FREQ.txt

Text:

Carbon dioxide RHF 6-311++G(2d,p) geometry and frequency analysis output data. D4h (Dinfh) point group symmetry.

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CO2_AUG.31

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Carbon dioxide DFT B3LYP triple zeta geometry NBO output file.

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CO2_AUG.37

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Carbon dioxide DFT B3LYP triple zeta geometry NBO output file (natural bonding orbitals).

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CO2_AUG.40

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Carbon dioxide DFT B3LYP triple zeta geometry NBO output file (molecular orbitals)

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CO2_AUG.46

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Carbon dioxide DFT B3LYP triple zeta geometry NBO output file.

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CO2_AUG_FREQ.txt

Text:

Carbon dioxide (CO2) RHF aug-cc-pVTZ geometry, energy and frequency analysis data. D4h (Dinfh) point group symmetry.

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CO2_B.31

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Carbon dioxide DFT B3LYP 6-311++G(d,p) NBO output file.

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CO2_B.40

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Carbon dioxide DFT B3LYP 6-311++G(d,p) NBO output file (molecular orbitals).

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CO2_B.46

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Carbon dioxide DFT B3LYP 6-311++G(d,p) NBO output file.

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CO2_CCSD.txt

Text:

Carbon dioxide RHF 6-311++G(2d,p) geometry and CCSD(T) energy output data. D4h (Dinfh) point group symmetry.

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CO2_D4h.31

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry NBO output file. D4h (Dinfh) point group symmetry.

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CO2_D4h.37

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Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry NBO output file (natural bonding orbitals). D4h (Dinfh) point group symmetry.

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CO2_D4h.40

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry NBO output file (molecular orbitals). D4h (Dinfh) point group symmetry.

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CO2_D4h.46

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry NBO output file. D4h (Dinfh) point group symmetry.

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CO2_D4h.txt

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) geometry and NBO output. D4h (Dinfh) point group symmetry.

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CO2_D4h_freq.txt

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) frequency analysis. D4h (Dinfh) point group symmetry.

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CO2_D4h_freq_B.txt

Text:

Carbon dioxide DFT B3LYP 6-311G(d,p) geometry, frequency analysis and NBO output. D4h (Dinfh) point group symmetry.

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CO2_DFT_ALT.31

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

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CO2_DFT_ALT.37

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NBO). D4h (Dinfh) point group symmetry.

application/octet-stream

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CO2_DFT_ALT.39

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NLMO). D4h (Dinfh) point group symmetry.

application/octet-stream

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CO2_DFT_ALT.40

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Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (MO). D4h (Dinfh) point group symmetry.

application/octet-stream

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CO2_DFT_ALT.46

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Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

application/octet-stream

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CO2_DFT_ALT_FREQ.txt

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum output data. D4h (Dinfh) point group symmetry.

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CO2_DFT_ALT_NBO.txt

Text:

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

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CO2_FREQ1.txt

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Carbon dioxide DFT B3LYP 6-311++G(2d,p) geometry, energy and frequency analysis data. D4h (Dinfh) point group symmetry.

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CO2_MO.png

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Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum molecular orbitals. D4h (Dinfh) point group symmetry.

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CO2_TZV.txt

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Carbon dioxide DFT B3LYP triple zeta geometry and frequency analysis (spherical functions used).

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CO_B.31

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Carbon monoxide DFT B3LYP 6-311++G(d,p) NBO output file.

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CO_B.40

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Carbon monoxide DFT B3LYP 6-311++G(d,p) NBO output file (molecular orbitals).

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CO_B.46

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Carbon monoxide DFT B3LYP 6-311++G(d,p) NBO output file.

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CO_CI.dat

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Output data for CIS 6-31+G(d) carbon monoxide molecule (configuration interaction). C4v point group symmetry.

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CO_CI.txt

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Output data for CIS 6-31+G(d) carbon monoxide molecule (configuration interaction). C4v point group symmetry.

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CO_FREQ_SYM.txt

Text:

Output data for RHF 6-31+G(d) geometry-optimized carbon monoxide molecule and frequency analysis. C4v point group symmetry.

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CO_SYM.31

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DFT B3LYP 6-311++(d,p) geometry-optimized carbon monoxide molecule, frequency analysis and NBO output. C4v point group symmetry.

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CO_SYM.37

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DFT B3LYP 6-311++(d,p) geometry-optimized carbon monoxide molecule, frequency analysis and NBO output (natural bonding orbitals). C4v point group symmetry.

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CO_SYM.40

Text:

DFT B3LYP 6-311++(d,p) geometry-optimized carbon monoxide molecule, frequency analysis and NBO output (molecular orbitals). C4v point group symmetry.

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CO_SYM.46

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DFT B3LYP 6-311++(d,p) geometry-optimized carbon monoxide molecule, frequency analysis and NBO output. C4v point group symmetry.

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CO_SYM.txt

Text:

DFT B3LYP 6-311++(d,p) geometry-optimized carbon monoxide molecule, frequency analysis and NBO output. C4v point group symmetry.

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cyclopropane1.txt

Text:

Cyclopropane (C3H6) DFT B3LYP 6-31G(d) geometry.

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cyclopropane2.txt

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Cyclopropane (C3H6) DFT B3LYP 6-31G(d) geometry: UHF MP2 6-31G(d) energy.

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cyclopropane_freq.txt

Text:

Cyclopropane (C3H6) DFT B3LYP 6-311G(d,p) geometry, energy and frequency analysis data. D3h point group symmetry.

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cyclopropenyl_cation1.txt

Text:

Cyclopropenyl cation (C3H3+) DFT B3LYP 6-31G(d) geometry.

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cyclopropenyl_cation2.txt

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Cyclopropenyl cation (C3H3+) DFT B3LYP 6-31G(d) geometry; UHF MP2 6-31G(d) energy.

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ethene.txt

Text:

DFT B3LYP 6-31G(d,p) geometry.

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Ethene_DFT1.txt

Text:

Ethene (ethylene) DFT B3LYP 6-311++G(2d,p) geometry, energy and frequency analysis data. D2h point group symmetry.

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Ethene_DFT2.txt

Text:

Ethene (ethylene) DFT B3LYP 6-311G(d,p) geometry, energy and frequency analysis data. D2h point group symmetry.

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Ethene_MP2.txt

Text:

Ethene (ethylene) RHF 6-311G(d,p) (+ MP2 gradient correlation) geometry, energy and frequency analysis data. D2h point group symmetry.

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ethene_NBO.txt

Text:

Ethene (ethylene) DFT B3LYP 6-31G(d,p) geometry, NBO output and frequency analysis data.

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ethyne.txt

Text:

Ethyne (C2H2) DFT B3LYP 6-31G(d,p) geometry.

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ethyne_NBO.txt

Text:

Ethyne (C2H2) DFT B3LYP 6-31G(d,p) geometry, including NBO output data.

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formaldehyde.txt

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry.

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formaldehyde_NBO.txt

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry, NBO output and frequency analysis data.

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Fullerene.31

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) NBO output data (PM6 geometry).

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Fullerene.37

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Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) NBO output data (PM6 geometry).

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Fullerene.40

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) NBO output data (PM6 geometry).

application/octet-stream

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Fullerene.46

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) NBO output data (PM6 geometry).

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Fullerene.pdb

Text:

Buckminsterfullerene (C60) semi-empirical PM6 geometry co-ordinates (see also Fullerene_FREQ).

application/vnd.palm

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Fullerene_ELF.jpg

Text:

Buckminsterfullerene (C60) Savin ELF surfaces (isovalue = 0.8) via Gabedit 2.4.8 and DFT B3LYP 6-31G(d) single-point energy (PM6 geometry).

image/jpeg

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Fullerene_FREQ.txt

Text:

Buckminsterfullerene (C60) semi-empirical PM6 geometry, energy and frequency analysis data.

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Fullerene_HOMO.jpg

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) single-point energy HOMO = -6.04 eV (180 A). PM6 geometry. There are five degenerate HOMOs.

image/jpeg

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Fullerene_LUMO.jpg

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) single-point energy LUMO = -3.13 eV (181 A). PM6 geometry. There are three degenerate LUMOs.

image/jpeg

Label:

Fullerene_NBO.txt

Text:

Buckminsterfullerene (C60) DFT B3LYP 6-31G(d) single-point energy and NBO output data (PM6 geometry).

text/plain

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H2CO.31

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry NBO output file.

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H2CO.37

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry NBO output file (natural bonding orbitals).

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H2CO.40

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry NBO output file (molecular orbitals).

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H2CO.46

Text:

Formaldehyde (methanal) DFT B3LYP 6-31G(d,p) geometry NBO output file.

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H2O_MO.png

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Water DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.

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H2_AUG_CI.dat

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Hydrogen RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions). Data output file.

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H2_AUG_CI.txt

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Hydrogen RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions) data.

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H2_AUG_FREQ.txt

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Hydrogen RHF aug-cc-pVTZ geometry and frequency analysis data.

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H2_CI.dat

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Output data for CI 6-31+G(d,p) hydrogen molecule (configuration interaction). D4h (Dinfh) point group symmetry.

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H2_CI.txt

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Output data for CI 6-31+G(d,p) hydrogen molecule (configuration interaction). D4h (Dinfh) point group symmetry.

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H2_freq.txt

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Output data for RHF 6-31+G(d,p) geometry-optimized hydrogen molecule and frequency analysis. D4h point group symmetry.

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H2_PBE0_FREQ.txt

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Hydrogen DFT PBE0 6-311++G(d,p) frequency analysis data. Dnh 4 symmetry.

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H2_PBE0_SMALL.txt

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Hydrogen DFT PBE0 6-31+G(d,p) frequency analysis data. Dnh 4 symmetry.

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H2_TDDFT.txt

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Hydrogen TDDFT PBE0 6-311++G(d,p) excitation energies. Dnh 4 symmetry.

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H2_TDDFT_SMALL.txt

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Hydrogen TDDFT PBE0 6-31+G(d,p) excitation energies. Dnh 4 symmetry.

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HCCH.31

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Ethyne (acetylene) DFT B3LYP 6-31G(d,p) NBO output file.

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HCCH.37

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Acetylene (ethyne) DFT B3LYP 6-31G(d,p) geometry NBO output file (natural bonding orbitals).

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HCCH.40

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Ethyne (acetylene) DFT B3LYP 6-31G(d,p) NBO output file (molecular orbitals).

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HCCH.46

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Ethyne (acetylene) DFT B3LYP 6-31G(d,p) NBO output file.

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HCCH_AUG_CI.dat

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Acetylene RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions). Data output file.

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HCCH_AUG_CI.txt

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Acetylene RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions) data.

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HCCH_AUG_FREQ.txt

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Acetylene RHF aug-cc-pVTZ geometry and frequency analysis data.

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HCCH_CI.dat

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Output data for CIS 6-31+G(d) acetylene molecule (configuration interaction). D4h (Dinfh) point group symmetry.

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HCCH_CI.txt

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Output data for CIS 6-31+G(d) acetylene molecule (configuration interaction). D4h (Dinfh) point group symmetry.

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HCCH_freqA.txt

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Output data for RHF 6-31+G(d,p) geometry-optimized acetylene (ethyne) molecule and frequency analysis output data. D4h (Dinfh) point group symmetry.

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HCCH_freq_SYM.txt

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DFT 6-311G(d,p) geometry-optimized acetylene (ethyne) molecule, frequency analysis and NBO output data. D4h (Dinfh) point group symmetry.

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HCCH_POPLE.31

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DFT 6-31+G(d,p) geometry-optimized acetylene (ethyne) NBO output data. D4h (Dinfh) point group symmetry.

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HCCH_POPLE.37

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DFT 6-31+G(d,p) geometry-optimized acetylene (ethyne) NBO output data (natural bonding orbitals). D4h (Dinfh) point group symmetry.

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HCCH_POPLE.40

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DFT 6-31+G(d,p) geometry-optimized acetylene (ethyne) NBO output data (molecular orbitals). D4h (Dinfh) point group symmetry.

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HCCH_POPLE.46

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DFT 6-31+G(d,p) geometry-optimized acetylene (ethyne) NBO output data. D4h (Dinfh) point group symmetry.

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HCCH_POPLE.txt

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DFT 6-31+G(d,p) geometry-optimized acetylene (ethyne) molecule, frequency analysis and NBO output data. D4h (Dinfh) point group symmetry.

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HCCH_SYM.31

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DFT 6-311G(d,p) geometry-optimized acetylene (ethyne) NBO output data. D4h (Dinfh) point group symmetry.

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HCCH_SYM.37

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DFT 6-311G(d,p) geometry-optimized acetylene (ethyne) NBO output data (natural bonding orbitals). D4h (Dinfh) point group symmetry.

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HCCH_SYM.40

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DFT 6-311G(d,p) geometry-optimized acetylene (ethyne) NBO output data (molecular orbitals). D4h (Dinfh) point group symmetry.

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HCCH_SYM.46

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DFT 6-311G(d,p) geometry-optimized acetylene (ethyne) NBO output data. D4h (Dinfh) point group symmetry.

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methanal_DFT.txt

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Formaldehyde (methanal) DFT B3LYP 6-311G(d,p) geometry, energy and frequency analysis data. C2v point group symmetry.

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methanal_MP2.txt

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Formaldehyde (methanal) RHF 6-311G(d,p) (+ MP2 gradient correlation) geometry, energy and frequency analysis data. C2v point group symmetry.

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N2_AUG_CI.dat

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Nitrogen RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions). Data output file. D4h (Dinfh) point group symmetry.

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N2_AUG_CI.txt

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Nitrogen RHF aug-cc-pVTZ geometry and excited state CI (configuration interactions) data. D4h (Dinfh) point group symmetry.

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N2_AUG_FREQ.txt

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Nitrogen RHF aug-cc-pVTZ geometry and frequency analysis data. D4h (Dinfh) point group symmetry.

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N2_Cation.txt

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Nitrogen cation UHF 6-31+G(d) geometry and frequency analysis data.

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N2_CCSD_ENERGY.txt

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Nitrogen RHF 6-311++G(2d,p) geometry and CCSD(T) energy output data. D4h (Dinfh) point group symmetry.

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N2_CCSD_GEOMETRY.txt

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Nitrogen RHF 6-31G(d) CCSD(T) geometry output data. D4h (Dinfh) point group symmetry.

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N2_CI.dat

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Output data for CIS 6-31+G(d) nitrogen molecule (configuration interaction). D4h (Dinfh) point group symmetry.

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N2_CI.txt

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Output data for CIS 6-31+G(d) nitrogen molecule (configuration interaction). N2 excited states are involved in contributing to the the colors of the aurora borealis. D4h (Dinfh) point group symmetry.

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N2_CI_SYMM.txt

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Nitrogen (N2) configuration interaction (CI) data. RHF 6-311++G(2d,p) geometry and D4h (Dinfh) point group symmetry.

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N2_DFT.31

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Nitrogen (N2 DFT B3LYP 6-311++G(2d,p) geometry NBO data. Dnh 4 (Dinfh) point group symmetry.

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N2_DFT.37

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Nitrogen (N2) DFT B3LYP 6-311++G(2d,p) geometry NBO data. Dnh 4 (Dinfh) point group symmetry.

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N2_DFT.40

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Nitrogen (N2) DFT B3LYP 6-311++G(2d,p) geometry NBO data. Dnh 4 (Dinfh) point group symmetry.

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N2_DFT.46

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Nitrogen (N2) DFT B3LYP 6-311++G(2d,p) geometry NBO data. Dnh 4 (Dinfh) point group symmetry.

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N2_freq.txt

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RHF 6-31+G(d) geometry-optimized nitrogen molecule and frequency analysis data. D4h (Dinfh) point group symmetry.

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N2_FREQ_NOSYMM.txt

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Nitrogen (N2) RHF 6-311++G(2d,p) geometry, energy and frequency analysis data at various temperatures (e.g. in the Earth's atmosphere).

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N2_FREQ_SYMM.txt

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Nitrogen (N2) RHF 6-311++G(2d,p) geometry,energy and frequency analysis data at various temperatures (e.g. in the Earth's thermosphere). Dnh 4 (Dinfh) point group symmetry.

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N2_GEO_FREQ.txt

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Nitrogen RHF 6-311++G(2d,p) geometry and frequency analysis output data. D4h (Dinfh) point group symmetry.

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NH3_NBO.31

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Ammonia (NH3) DFT B3LYP 6-311++G(2d,p) geometry NBO output data. C3v point group symmetry.

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NH3_NBO.37

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Ammonia (NH3) DFT B3LYP 6-311++G(2d,p) geometry NBO output data. C3v point group symmetry.

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NH3_NBO.40

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Ammonia (NH3) DFT B3LYP 6-311++G(2d,p) geometry NBO output data. C3v point group symmetry.

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NH3_NBO.46

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Ammonia (NH3) DFT B3LYP 6-311++G(2d,p) geometry NBO output data. C3v point group symmetry.

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Nitrogen_geometry.txt

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Nitrogen (N2) DFT B3LYP 6-311++G(2d,p) geometry, frequency analysis (various temperatures) and NBO data. Dnh 4 (Dinfh) point group symmetry.

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Nitrogen_TDDFT.txt

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Nitrogen (N2) DFT B3LYP 6-311++G(2d,p) geometry TDDFT data. Dnh 4 (Dinfh) point group symmetry.

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NO2.31

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Nitrogen dioxide (NO2) UHF 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2.37

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Nitrogen dioxide (NO2) UHF 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2.40

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Nitrogen dioxide (NO2) UHF 6-311+G(d) geometry, frequency analysis and NBO data (molecular orbitals). C2v point group symmetry.

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NO2.46

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Nitrogen dioxide (NO2) UHF 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2_DFT.31

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Nitrogen dioxide (NO2) DFT UB3LYP 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2_DFT.37

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Nitrogen dioxide (NO2) DFT UB3LYP 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2_DFT.40

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Nitrogen dioxide (NO2) DFT UB3LYP 6-311+G(d) geometry NBO data (molecular orbitals). C2v point group symmetry.

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NO2_DFT.46

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Nitrogen dioxide (NO2) DFT UB3LYP 6-311+G(d) geometry NBO data. C2v point group symmetry.

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NO2_DFT_FREQ.txt

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Nitrogen dioxide (NO2) DFT UB3LYP 6-311+G(d) geometry, frequency analysis and NBO data. C2v point group symmetry.

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NO2_FREQ.txt

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Nitrogen dioxide (NO2) UHF 6-311+G(d) geometry, frequency analysis and NBO data. C2v point group symmetry.

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NO_FREQ.txt

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) frequency analysis data.

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NO_NBO.txt

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) energy and NBO output data.

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NO_ORBITALS.31

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) energy and NBO output data.

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NO_ORBITALS.37

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) energy and NBO output data (NBO).

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NO_ORBITALS.40

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) energy and NBO output data (MO).

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NO_ORBITALS.46

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Nitric oxide ROHF DFT B3LYP 6-311+G(d) energy and NBO output data.

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PBE0_SURFACES.jpg

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Hydrogen DFT PBE0 6-311++G(d,p) molecular orbital surfaces via Jmol visualization. Dnh 4 symmetry.

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SO2.31

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Sulfur dioxide (SO2) DFT B3LYP 6-311++G(2d,p) NBO data. C2v point group symmetry.

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SO2.37

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Sulfur dioxide (SO2) DFT B3LYP 6-311++G(2d,p) geometry, frequency analysis and NBO data. C2v point group symmetry.

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SO2.40

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Sulfur dioxide (SO2) DFT B3LYP 6-311++G(2d,p) geometry, frequency analysis and NBO data (molecular orbitals). C2v point group symmetry.

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SO2.46

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Sulfur dioxide (SO2) DFT B3LYP 6-311++G(2d,p) geometry, frequency analysis and NBO data. C2v point group symmetry.

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SO2_DFT_FREQ.txt

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Sulfur dioxide (SO2) DFT B3LYP 6-311++G(2d,p) geometry, frequency analysis and NBO data. C2v point group symmetry.

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SYM1.31

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Water DFT B3LYP 6-311G(d,p) geometry and NBO output file. C2v point group symmetry.

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SYM1.37

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Water DFT B3LYP 6-311G(d,p) geometry and NBO output file (natural bonding orbitals). C2v point group symmetry.

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SYM1.40

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Water DFT B3LYP 6-311G(d,p) geometry and NBO output file (molecular orbitals). C2v point group symmetry.

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SYM1.46

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Water DFT B3LYP 6-311G(d,p) geometry and NBO output file. C2v point group symmetry.

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s_cis_Butadiene.txt

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-31G(d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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s_cis_Butadiene_big.txt

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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S_CIS_C4H6.31

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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S_CIS_C4H6.37

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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S_CIS_C4H6.40

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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S_CIS_C4H6.47

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s-cis 1,3-butadiene (C4H6) DFT B3LYP 6-311++G(2d,p) geometry, frequency and NBO analysis output data. C2v point group symmetry.

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water_b_NBO.txt

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DFT B3LYP 6-311G(d,p) geometry and NBO output of water.

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Water_CCSD.txt

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Water RHF 6-311++G(2d,p) CCSD(T) geometry and data output. C2v point group.

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Water_CI.dat

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Output data for CIS/6-31+G(d,p) water molecule (configuration interaction). C2v point group symmetry.

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Water_CI.txt

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Output data for CIS/6-31+G(d,p) water molecule (configuration interaction). C2v point group symmetry.

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water_freq.txt

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DFT B3LYP 6-311G(d,p) frequency analysis of water. C2v symmetry point group.

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water_HF_freq.txt

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RHF 6-31+G(d,p) geometry-optimized water molecule and frequency analysis data. C2v point group symmetry.

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water_NBO.txt

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DFT B3LYP 6-311G(d,p) geometry and NBO output of water. C2v symmetry point group.

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