Title: | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2I G16_SP_BB_Benzene_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27021 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37IFeNiP2 |
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: | -5089.53894888 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5089.5389489 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0612 | 1.6594 | -2.5612 | 3.6827 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-310.2495 | -297.5380 | -302.0732 | 3.3099 | 6.1206 | -4.5249 |