Visualizing vibrational normal modes of a single molecule: Charge=+1

DOI: 10.14469/hpc/5484 Metadata

Created: 2019-04-15 14:54

Last modified: 2019-04-18 07:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

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


10.14469/hpc/5476 Co(II)-Tetraphenylporphyrin, +1 singlet, C2 symmetry E=-3294.88505882 G=-3294.354729
10.14469/hpc/5477 Co(II)-Tetraphenylporphyrin, +1 singlet, S4 symmetry, twisted Ph, excited state?, E= -3294.85842742 G=-3294.326544
10.14469/hpc/5478 Co(II)-Tetraphenylporphyrin, +1 singlet, flattened Ph freq S4 E= -3294.79769563 G=-3294.249729 (+48.2 or 67.1)
10.14469/hpc/5497 Co(II)-Tetraphenylporphyrin, +1 triplet, flattened Ph, S4 symmetry, -3294.330915
10.14469/hpc/5537 Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry G=-3294.408213
10.14469/hpc/5501 Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry G=-3294.382342, excited state?
10.14469/hpc/5541 Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry, planar, opt, -3294.330469 (same as before)