Title: | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27077 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37BrFeNiP2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Benzene |
Eps= 2.270600 | |
Eps(inf)= 2.253301 |
Energy | Value | Units |
---|---|---|
SCF Done: | -7652.27750769 | Eh |
Energy | Value | Units |
---|---|---|
HF | -7652.2775077 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.8389 | 3.9323 | -4.0284 | 9.6509 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-357.4200 | -291.1107 | -297.2498 | -5.1668 | 7.6080 | 1.4647 |