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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/1Mn/scan 1Mn_scan_Obb | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1021.68876306; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/LS 1Co_OHOH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.45042712; Eh | |||
 | 5-May-2020 | /1Co/Eoh_oh/HS 1Co_OHOH-HS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1063.41044813; Eh | |||
 | 5-May-2020 | /TS/1Fe/ts_search 1Fe_O_othersite_ts-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.15389242; Eh | |||
 | 5-May-2020 | /TS/1Fe 1Fe_O_othersite | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1041.22268656; Eh | |||
 | 5-May-2020 | /4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1117.52081891; Eh | |||
 | 5-May-2020 | /4Fe/E_h2o_h2o_ii Fe-4-water-HSbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1118.14993449; Eh | |||
 | 5-May-2020 | /1Fe_E_NO2/E_h2o_o_iv/HS 1Fe_O-HS-axial_E-NO2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -1246.33507404; Eh |
Results 1-8 of 8 (Search time: 0.001 seconds).