Browsing by Author Craig, Michael
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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/E_h2o_o_iv/LS 1Fe_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 | -1041.85055122; Eh | ||||
5-May-2020 | /1Fe/E_h2o_o_v 1Fe_O5-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 | -1041.61695947; 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_h2o_oh_iv/HS 1FeIV_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 | -1042.26246675; Eh | ||||
5-May-2020 | /1Fe/E_h2o_oh_iv/LS 1FeIV_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 | -1042.27525043; Eh | ||||
5-May-2020 | /1Fe/E_o_h2o_iv 1Fe_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 | -1041.84904309; Eh | ||||
5-May-2020 | /1Fe/E_o_h2o_V 1Fe_o_h2o-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 | -1041.61491529; Eh | ||||
5-May-2020 | /1Fe/E_o_oh_v 1Fe_O_othersiteb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.17418752; Eh | ||||
5-May-2020 | /1Fe/E_oh_h2o_III 1Fe_oh_h2o-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 | -1042.48413862; Eh | ||||
5-May-2020 | /1Fe/E_oh_h2o_IV 1Fe_oh_h2o-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 | -1042.27773817; 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 | ||||
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 | ||||
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_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_o_iv/LS 1Fe_O-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 | -1501.44178813; Eh | ||||
5-May-2020 | /1Fe_E_Cl/E_h2o_o_v 1Fe_O5-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 | -1501.20678271; 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 |