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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /5Fe/E_h2o_oh_IV 5Fe_h2o_oh-IV-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 | -1191.11870836; Eh | |||
 | 5-May-2020 | /5Fe/E_h2o_O_IV 5Fe_h2o_o-IV-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 | -1190.69653215; Eh | |||
 | 5-May-2020 | /5Fe/Eo5 5Fe_O5-HS-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 | -1190.45952028; Eh | |||
 | 5-May-2020 | /5Fe/E_water 5Fe_water | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1191.97128468; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_oh_h2o_iv 1Fe_H2O_OH-IV_E-NO2_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 | -1246.77977100; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_oh_h2o_iii 1Fe_H2O_OH-HS_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.99052654; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_o_h2o_iv 1Fe_h2o_O-LS_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.35478312; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_h2o_h2o_iii 1Fe_H2o-HS-R-F | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1142.17337586; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_o_h2o_v 1Fe_h2o_O-V_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.11608601; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_oh_iii/LS 1Ni_OH-LS-axial-retry | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1088.30385963; Eh |
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