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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /TS/1Fe 1Fe_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 | -1041.15412515; Eh | |||
 | 5-May-2020 | /TS/1Fe 1Fe_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 | -1041.15865343; 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_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_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 | -1021.68171361; 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 | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_32a_31//tpssh_molsimps/Mn_32a_31 oxo//tpssh_molsimps/Mn_32a_31/oxo forw Mn_32a_31_O-f_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1449.00979316; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OH//tpssh_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1406.59393559; Eh |
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