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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_oh_h2o_iii 1Fe_H2O_OH-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 | -1141.72210070; 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_oh_o_v 1Fe_concerted-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 | -1140.42122581; Eh | |||
 | 5-May-2020 | /1Fe_R_F/Eoh_oh 1Fe_OHOH-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 | -1141.07622609; Eh | |||
 | 25-Aug-2021 | 1g_conf_1 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1g_conf_11 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1g_conf_12 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1g_conf_2 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1g_conf_3 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 1g_conf_5 | Merrill, Amy | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | |||
 | 5-May-2020 | /1Mn/E_h2o_h2o_II/HS 1Mn_H2O-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 | -1023.63697053; Eh | |||
 | 5-May-2020 | /1Mn/E_h2o_h2o_II/LS 1Mn_H2O-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 | -1023.58092612; Eh | |||
 | 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_o_iv 1Mn_O_isoele | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1022.36234378; Eh | |||
 | 5-May-2020 | /1Mn/E_h2o_o_v 1Mn_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 | -1022.13695375; 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 | /1Mn/E_h2o_oh_IV/HS 1MnIV_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 | -1022.80662504; Eh | |||
 | 5-May-2020 | /1Mn/E_o_h2o_iv 1Mn_H2o_O_IV-isoele | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1022.36280291; Eh |