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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 5-May-2020 | /3Fe/Eoh_oh/HS 3Fe_OH-OH-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 | -1271.70212665; Eh | |||
 | 5-May-2020 | /3Fe/Eoh_oh/LS 3Fe_OH-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 | -1271.72491083; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_oh_h2o_iii 1Fe_H2O_OH-HS_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.99052654; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_o_h2o_iv 1Fe_h2o_O-LS_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.35478312; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_h2o_h2o_iii 1Fe_H2o-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 | -1142.17337586; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_o_h2o_v 1Fe_h2o_O-V_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1246.11608601; 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_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 |
Results 21-30 of 155 (Search time: 0.001 seconds).