Visualizing vibrational normal modes of a single molecule. Charge=-1

DOI: 10.14469/hpc/5486 Metadata

Created: 2019-04-15 14:55

Last modified: 2019-04-28 09:35

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian Calculations

Member of collection / collaboration

10.14469/hpc/5461 Imaging vibrational normal modes of a single molecule.


10.14469/hpc/5545 Co(II)-Tetraphenylporphyrin, -1 triplet C2 E=-3295.20816461 G=-3294.681340
10.14469/hpc/5481 Co(II)-Tetraphenylporphyrin, -1 singlet, S4 sym G=-3294.677131
10.14469/hpc/5543 Co(II)-Tetraphenylporphyrin, -1 singlet, flattened Ph, D2 G= -3294.566521
10.14469/hpc/5482 Co(II)-Tetraphenylporphyrin, -1 singlet, D2d sym G=-3294.672554, 1 -ve FC
10.14469/hpc/5556 C2h2ho(II)-Tetraphenylporphyrin, D4h, -1 singlet G=-3294.394180
10.14469/hpc/5557 C2h2h2ho(II)-Tetraphenylporphyrin, D2h, -1 triplet G=-3294.370115
10.14469/hpc/5544 Co(II)-Tetraphenylporphyrin, -1 triplet, C2, up-down-up-down G=-3294.600973, excited state
10.14469/hpc/5558 C2h2ho(II)-Tetraphenylporphyrin, D2h, -1 singlet G=-3294.393213
10.14469/hpc/5546 Co(II)-Tetraphenylporphyrin, -1 triplet, C2v, up-down-up-down isomer, E=-3295.18337367 3B2 state, G=-3294.647349 DDG=21.3
10.14469/hpc/5563 Co(II)-Tetraphenylporphyrin, -1 triplet, C2v, all-up isomer, optimized (Huckel) G=-3294.616684
10.14469/hpc/5562 Co(II)-Tetraphenylporphyrin, -1 triplet, up-down-up-down isomer, C2v G=-3294.647447 Guess=Huckel 3B2

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/5539 Blog: Imaging normal vibrational modes of a single molecule.
References 10.14469/hpc/5559 Blog: Imaging normal vibrational modes of a single molecule of CoTPP: a mystery about the nature of the imaged species