Browsing by Author de Orbe, M. Elena
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jul-2017 | TS(2-3)a | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.45719057; Eh | ||||
21-Jul-2017 | TS(2-3)b | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.45892097; Eh | ||||
21-Jul-2017 | TS(2-3)c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.00628603; Eh | ||||
21-Jul-2017 | TS(2-3)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.00748139; Eh | ||||
21-Jul-2017 | TS(2-3)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.00771206; Eh | ||||
21-Jul-2017 | TS(2-3)f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.00944045; Eh | ||||
21-Jul-2017 | TS(2-4)a | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.46318695; Eh | ||||
21-Jul-2017 | TS(2-4)b | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.46491319; Eh | ||||
21-Jul-2017 | TS(2-4)c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01129874; Eh | ||||
21-Jul-2017 | TS(2-4)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01124892; Eh | ||||
21-Jul-2017 | TS(2-4)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01342123; Eh | ||||
21-Jul-2017 | TS(2-4)f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01289310; Eh | ||||
21-Jul-2017 | TS(2-4)g | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.96264133; Eh | ||||
21-Jul-2017 | TS(2-4)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.96864593; Eh | ||||
21-Jul-2017 | TS(4-12)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.99042944; Eh | ||||
21-Jul-2017 | TS(4-13)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.98073062; Eh | ||||
21-Jul-2017 | TS(4-5)a | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.48120061; Eh | ||||
21-Jul-2017 | TS(4-5)b | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.47780849; Eh | ||||
21-Jul-2017 | TS(4-5)c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02215068; Eh | ||||
21-Jul-2017 | TS(4-5)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02803792; Eh |