Title: | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_VDE |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319878 |
Program: | Gaussian 16 ES64L-G16RevC.02 |
Author: | Kawa, Sebastian |
Formula: | C34H48N2O25V6 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | -1 2 |
Energy | Value | Units |
---|---|---|
SCF Done: | -8981.62074035 | Eh |
Energy | Value | Units |
---|---|---|
HF | -8981.6207404 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1295 | 0.0022 | -0.1335 | 0.1860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-575.8183 | -501.6330 | -498.7925 | -32.0036 | -16.5403 | -1.4454 |