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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | /2Fe/E_oh_h2o_iv/LS 2FeIV_Eoh-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 | -1273.37736002; Eh | ||||
5-May-2020 | /2Fe/E_oh_h2o_iii/LS 2Fe_Eoh-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 | -1273.59158977; Eh | ||||
5-May-2020 | /2Fe/E_o_h2o_v 2Fe_Eo5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.71173817; Eh | ||||
5-May-2020 | /5Fe/Eoh_oh 5Fe_OH_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 | -1190.69409090; Eh | ||||
5-May-2020 | /5Fe/E_h2o_O_V 5Fe_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 | -1190.45281024; Eh | ||||
5-May-2020 | /5Fe/Eo5_other 5Fe_oh_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 | -1190.03267017; Eh | ||||
5-May-2020 | /5Fe/Eo/HS 5Fe_O-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 | -1190.68566099; Eh | ||||
5-May-2020 | /5Fe/Eo/LS 5Fe_O-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 | -1190.69990247; Eh | ||||
5-May-2020 | /1Fe_E_NO2/E_oh_o_v 1Fe_concerted-axial_E-NO2_rightmult | Craig, Michael | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1245.69385307; Eh | ||||
5-May-2020 | /1Fe_E_NO2/E_h2o_oh_iii/LS 1Fe_OH-LS-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 | -1246.99345433; Eh |
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