GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe_VDE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319105
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C34H48N2O25V6
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -8976.38239246 Eh

Spin

S^2

S**2 before annihilation = 0.7844

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