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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_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_oh_h2o_iii 1Mn_h2o-OH-III-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 | -1023.00930679; Eh | |||
 | 5-May-2020 | /1Mn/E_oh_h2o_iv 1Mn_h2o-OH-IV-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 | -1022.81044719; 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_o_h2o_v 1Mn_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 | -1022.13656479; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iii/HS 2Fe_Eoh-HS-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 | -1273.58231888; Eh | |||
 | 5-May-2020 | /2Fe/E_oh_h2o_iv/HS 2FeIV_Eoh-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 | -1273.35997806; Eh | |||
 | 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 |
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