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 | Int7c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.07421427; Eh | ||||
21-Jul-2017 | Int7e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.07429772; Eh | ||||
21-Jul-2017 | Int7f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.07511324; Eh | ||||
21-Jul-2017 | Int7h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.03429150; Eh | ||||
21-Jul-2017 | Int7i | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1214.23733733; Eh | ||||
21-Jul-2017 | Int7j | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1214.23583207; Eh | ||||
21-Jul-2017 | Int8a_and_Int9a | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1253.53803062; Eh | ||||
21-Jul-2017 | Int8b_and_Int9b | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1253.53629723; Eh | ||||
21-Jul-2017 | Int8c_and_Int9c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.09034617; Eh | ||||
21-Jul-2017 | Int8d_and_Int9d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.09242381; Eh | ||||
21-Jul-2017 | Int8e_and_Int9e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.08602530; Eh | ||||
21-Jul-2017 | Int8f_and_Int9f | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.08654272; Eh | ||||
21-Jul-2017 | Int8h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.05061331; Eh | ||||
21-Jul-2017 | Int8i | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1214.25363509; Eh | ||||
21-Jul-2017 | Int8j | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1214.26047540; Eh | ||||
21-Jul-2017 | Int9h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; SDD | -1138.05035270; Eh | ||||
21-Jul-2017 | TS(1-2)b | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1061.88333916; Eh | ||||
21-Jul-2017 | TS(11-7) | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.46993836; Eh | ||||
21-Jul-2017 | TS(12-5)h | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1137.99045733; Eh | ||||
21-Jul-2017 | TS(2-11) | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; SDD | -1253.45463646; Eh |