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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_oh_h2o_iv/HS 3FeIV_OH-HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.13910694; Eh | |||
 | 5-May-2020 | /3Fe/E_oh_h2o_iv/LS 3FeIV_OH-LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1272.15661041; 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 | /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 | /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 |
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