Title: | /Ni_dppf_alkyl_solv_opt/NiCldppf_plus_PhCH2CH2_radical G16_SP_BB_Benzene_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27035 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Nelson, David |
Formula: | C42H37ClFeNiP2 |
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: | -5538.39967199 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5538.399672 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9952 | 6.6900 | -5.4464 | 9.1318 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-309.1793 | -292.7924 | -287.7681 | -12.6567 | 9.1168 | 7.1110 |