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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /TS/1Mn 1Mn_O_othersite_ts | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1021.68171361; Eh | |||
 | 5-May-2020 | /TS/1Mn/scan 1Mn_scan_Obb | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1021.68876306; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_h2o_ii 1Co_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 | -1064.73977022; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_o_iv/LS 1Co_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 | -1063.44169304; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_o_iv/HS 1Co_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 | -1063.40626300; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/LS 1Co_OHOH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.45042712; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/HS 1Co_OHOH-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.41044813; Eh | |||
 | 5-May-2020 | /3Fe/E_h2o_h2o_iii 3Fe_H2O-III-HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.80584412; Eh | |||
 | 5-May-2020 | /3Fe/E_h2o_h2o_ii 3Fe_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 | -1272.99998126; Eh | |||
 | 5-May-2020 | /3Fe/E_o_oh_v 3Fe_O5_other | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1271.07264453; Eh |
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