Title: | /Ni_dppf_alkyl_solv_opt/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_oss |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27023 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37BrFeNiP2 |
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: | -7652.29499180 | Eh |
Energy | Value | Units |
---|---|---|
HF | -7652.2949918 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5566 | 1.2544 | -2.5580 | 3.2466 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-303.7978 | -301.0509 | -301.7924 | 1.5335 | 5.9477 | -0.4281 |