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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 OH//gas_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1569.5434709; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_site | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1245.65514188; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_NO2 1Fe_E-NO2-O_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 | -1245.66132526; Eh | |||
 | 5-May-2020 | /TS/1Mn/ts_search 1Mn_O_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 | -1021.68858280; 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/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 | |||
 | 5-May-2020 | /1Fe_R_F/E_o_h2o_iv 1Fe_H2O-O_IV-LS_R-F-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 | -1141.08302255; Eh | |||
 | 5-May-2020 | /1Fe_R_F/E_oh_h2o_iii 1Fe_H2O_OH-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 | -1141.72210070; Eh |
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