Title: | /functional_selection/energy_calc s1_energy_camb3lyp_3b |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311928 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mayer, Péter |
Formula: | C31H22O |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1269.47167975 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1269.4716798 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0186 | -1.0095 | -0.0126 | 1.0098 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-170.1506 | -166.9087 | -186.2354 | 11.0066 | 1.4072 | -4.3454 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|