Title: | /Ni_dppf_alkyl/TS_HA_Nidppf_PhCH2CH2Cl G16_SP_BB_Benzene_triplet |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27079 |
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: | -5538.34616823 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5538.3461682 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.0908 | 3.6486 | -3.7845 | 9.6486 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-328.4395 | -273.7763 | -291.2523 | 14.8607 | 0.6695 | -4.9665 |