Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /2Fe/E_o_h2o_iv/LS 2Fe_Eo-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.94919691; Eh | |||
 | 5-May-2020 | /2Fe/E_o_h2o_iv/HS 2Fe_Eo-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.93623946; Eh | |||
 | 5-May-2020 | /5Fe/E_h2o_ohIII/LS 5Fe_h2o_oh-III-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.33851674; Eh | |||
 | 5-May-2020 | /5Fe/E_h2o_ohIII/HS 5Fe_h2o_oh-III-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.33526317; Eh | |||
 | 5-May-2020 | /5Fe/Eo5_concerted 5Fe_O5-concerted-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1190.04134031; Eh | |||
 | 5-May-2020 | /5Fe/E_waterIII 5Fe_water-III-HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.78064759; Eh | |||
 | 5-May-2020 | /5Fe/EohIV 5Fe_OH_IV-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.11982583; Eh | |||
 | 5-May-2020 | /5Fe/Eoh/LS 5Fe_OH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.33953558; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_o_iv/HS 1Fe_O-HS-axial_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1501.42963117; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1502.70945499; Eh |
Results 41-50 of 155 (Search time: 0.001 seconds).
Discover
Method
- 155 UTPSSh