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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_h2o_h2o_ii 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 | -1142.35694677; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial_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 | -1246.77713941; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_h2o_ii 1Fe_H2o-HS-axial_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 | -1247.62621276; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_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 | -1246.76424781; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_o_v 1Fe_O5-LS-axial_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 | -1246.11655154; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_o_oh_v 1Fe_OHO-LS-axial_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 | -1245.70013773; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iv/HS 1FeIV_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 | -1042.26246675; Eh | |||
 | 5-May-2020 | /1Fe/E_h2o_oh_iv/LS 1FeIV_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 | -1042.27525043; Eh | |||
 | 5-May-2020 | /1Fe/E_oh_h2o_IV 1Fe_oh_h2o-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 | -1042.27773817; Eh | |||
 | 5-May-2020 | /1Fe/E_oh_h2o_III 1Fe_oh_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 | -1042.48413862; Eh |
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