Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.
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511 to 520 of 586 Results
TS14a_IRC.gif
TS14a_IRC.gif
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
GIF Image - 1.1 MB - MD5: 2358c45a79ab56095b432c079ea9cba1
TS14a.pdb
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 6.7 KB - MD5: a76675110d7368039c63f3859e72671f
TS16.31
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 46.9 KB - MD5: 550d147a846b148eddc2c9cc2d74d732
TS16.37
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 3.3 MB - MD5: ad84222088545ee5ba93026c5946b4c4
TS16.40
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 3.3 MB - MD5: d39851b7a956f6b14c7e4029acd95db5
Optional file (MO) from NBO output.
TS16_NBO.txt
Feb 13, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 3.5 MB - MD5: 4782e5dd6e425f93c446cb717deb3ad2
TS11.37
Feb 11, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 469.1 KB - MD5: fb01731e7b7df8b2a697f237d1e7fa1b
NBO output from DFT B3LYP 6-31G* TS.
TS15_FREQ.txt
Feb 11, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 1.1 MB - MD5: e1cd66b4176c3d88c73009ab83d344dd
DFT.37
Feb 11, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Plain Text - 594.4 KB - MD5: 8a5a36ad0226e4b2cc5ffd603376fadd
NBO NBO output of TS9 via DFT energy calculation.
DFT_attractors.pdb
Feb 11, 2017 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions
Unknown - 5.0 KB - MD5: 985ab2071955e25d316f5ad4e035984e
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