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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | /1Mn/E_h2o_h2o_III 1Mn_H2O_III-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 | -1023.45533238; Eh | ||||
5-May-2020 | /1Mn/E_h2o_oh_iii/HS 1Mn_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 | -1023.00670056; Eh | ||||
5-May-2020 | /1Mn/E_h2o_oh_iii/LS 1Mn_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 | -1022.99296635; Eh | ||||
5-May-2020 | /1Co/E_o_h2o_v 1Co_h2o_o-V-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 | -1063.22272272; Eh | ||||
5-May-2020 | /1Co/E_o_h2o_iv 1Co_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 | -1063.44703128; Eh | ||||
5-May-2020 | /3Fe/E_oh_h2o_iii/LS 3Fe_OH-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 | -1272.37361424; Eh | ||||
5-May-2020 | /3Fe/E_o_h2o_iv/HS 3Fe_O-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 | -1271.71819974; Eh | ||||
5-May-2020 | /3Fe/E_o_h2o_iv/LS 3Fe_O-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 | -1271.73071742; Eh | ||||
5-May-2020 | /3Fe/E_o_h2o_v 3Fe_O5-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 | -1271.49228288; Eh | ||||
5-May-2020 | /1Fe_R_F/E_o_h2o_iv 1Fe_H2O-O_IV-LS_R-F-b_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1141.08302255; Eh |
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