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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /1Fe_R_F/E_o_h2o_v 1Fe_H2O-O_V-_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 | -1140.84360819; Eh | |||
 | 5-May-2020 | /5Fe/Eoh/HS 5Fe_OH-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 | -1191.33527275; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_h2o_iii 1Fe_H2o-III-HS-axial_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 | -1247.43988063; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_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 | -1246.99107877; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_o_h2o_iv 1Fe_H2O_O-LS_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 | -1501.44155650; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_o_h2o_v 1Fe_E-Cl_H2O_O-V | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1501.20513395; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iii/HS 1Fe_OH-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 | -1042.48669232; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iii/LS 1Fe_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 | -1042.49001469; Eh | |||
 | 5-May-2020 | /1Fe/E_oh_o_v 1Fe_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 | -1041.19189727; Eh | |||
 | 5-May-2020 | /1Fe/Eoh_oh 1Fe_oh_oh | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.84685028; Eh |
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