Title: | SP_A1T |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79268 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | García-Padilla, Eduardo |
Formula: | C53H46Cu192FeN6OS2 |
Calculation type: | Single point Structure |
Method(s): | ONIOM B3LYP UFF - Grimme-D3 |
Charge / Multiplicity: | 0 3 0 3 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5633.20928003 | Eh |
low model | 0.534680781897 | Eh |
high model | -5633.209280026700 | Eh |
low real | 56.385702240789 | Eh |
Oniom : Extrapolated energy | -5577.358258567808 | Eh |
Energy | Value | Units |
---|---|---|
HF | 0.5346808 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2351 | -4.1315 | -1.4146 | 4.5383 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-393.3543 | -465.7909 | -423.1747 | 0.8332 | 4.1539 | -29.2367 |