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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_h2o_oh_iv/LS 1FeIV_OH-LS-axial_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 | -1141.50638864; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_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 | -1141.49434884; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_o_oh_v 1Fe_O5othersite-LS-axial_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 | -1140.42190001; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_oh_h2o_iv 1Fe_H2O_OH-IV-LS_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 | -1141.51013316; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_h2o_h2o_ii 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 | -1142.35694677; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_h2o_o_v 1Fe_O5-axial_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 | -1140.84422132; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_h2o_iii 1Fe_H2o-III-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 | -1502.52654796; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_oh_iii/HS 1Fe_OH-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 | -1502.07858861; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_oh_iii/LS 1Fe_OH-LS-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 | -1502.08146898; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_oh_o_v 1Fe_concerted-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 | -1500.78219850; Eh |
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