Title: | /Benchmarking_for_Open_System Fc_tpssh_II |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251390 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Luthra, Mahika |
Formula: | C10H10Fe |
Calculation type: | Single point Structure |
Method(s): | UTPSSh - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1651.08413950 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1651.0841395 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0004 | -0.0001 | 0.0004 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.9801 | -65.5029 | -65.5018 | 0.0017 | -0.0135 | 0.0006 |