Title: | /Benchmarking_for_Open_System Fc(+)_tpssh_II |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251385 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Luthra, Mahika |
Formula: | C10H10Fe |
Calculation type: | Single point Structure |
Method(s): | UTPSSh - Grimme-D3 |
Charge / Multiplicity: | 1 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1650.89717821 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1650.8971782 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.2009 | 11.8282 | -0.1983 | 15.6206 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.2734 | -31.3130 | -55.8903 | 29.6225 | -1.5501 | 0.7109 |