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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_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_oh_o_v 1Mn_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 | -1021.71197616; Eh | |||
 | 5-May-2020 | /1Mn/Eoh_oh 1Mn_OHOH-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 | -1022.37422216; Eh | |||
 | 10-Nov-2023 | 1NG_neut_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -549.59122569; Eh | |||
 | 10-Nov-2023 | 1NG_neut_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -549.59162551; Eh | |||
 | 10-Nov-2023 | 1NG_neut_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -549.59376597; Eh | |||
 | 10-Nov-2023 | 1NG_neut_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -549.58938592; Eh | |||
 | 10-Nov-2023 | 1NG_NO3_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.16081798; Eh | |||
 | 10-Nov-2023 | 1NG_NO3_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.16106407; Eh | |||
 | 10-Nov-2023 | 1NG_NO3_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.16754493; Eh | |||
 | 10-Nov-2023 | 1NG_NO3_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.16568160; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_h2o_ii 1Ni_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 | -1088.95821206; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_h2o_iii 1Ni_H2O-III-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 | -1088.75519530; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_iv/HS 1Ni_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 | -1087.61319044; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_iv/LS 1Ni_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 | -1087.65170490; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_o_v 1Ni_O5-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 | -1087.40834632; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_oh_iii/HS 1Ni_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 | -1088.28190419; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_oh_iii/LS 1Ni_OH-LS-axial-retry | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1088.30385963; Eh | |||
 | 5-May-2020 | /1Ni/E_h2o_oh_iv/LS 1NiIV_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 | -1088.08662983; Eh | |||
 | 5-May-2020 | /1Ni/E_o_h2o_iv 1Ni_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 | -1087.65213058; Eh |