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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_9_//gas_molsimps/Fe_31a_9_ OOH//gas_molsimps/Fe_31a_9_/OOH HS Fe_31a_9_OOH_HS-continuegas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1700.9555337; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_4_//gas_molsimps/Fe_31a_4_ OH//gas_molsimps/Fe_31a_4_/OH LS Fe_31a_4_OH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1745.3686858; Eh | |||
 | 5-May-2020 | /TS/1Fe/ts_search 1Fe_O_othersite_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 | -1041.15389242; Eh | |||
 | 5-May-2020 | /1Mn/E_o_h2o_iv 1Mn_H2o_O_IV-isoele | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1022.36280291; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_Cl 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 | -1500.74287150; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_Cl 1Fe_O_othersite_ts_E-Cl | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1500.74091476; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_Cl 1Fe_E-Cl-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 | -1500.74903241; Eh | |||
 | 5-May-2020 | /TS/1Mn 1Mn_tsotherme | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1021.68104619; Eh | |||
 | 5-May-2020 | /1Co/E_oh_o_v/LS 1Co_concerted-axial_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 | -1062.79292081; Eh | |||
 | 5-May-2020 | /1Co/E_h2o_h2o_iii 1Co_H2O-III-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 | -1064.56646958; Eh |
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