Title: | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27025 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37ClFeNiP2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5538.36553926 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5538.3655393 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.0559 | 0.9036 | -2.4233 | 2.7936 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-290.4015 | -293.0789 | -296.9390 | 5.5649 | 1.6333 | -4.7201 |