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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jan-2016 | TS3(Opt) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12281564; Eh | ||||
29-Jan-2016 | b-B-4+_Optimisation_and_Frequency_Calculation | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -880.734016176; Eh | ||||
9-May-2016 | TS_VII | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -895.398298016; Eh | ||||
9-May-2016 | TS_VI | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -895.386220544; Eh | ||||
9-May-2016 | TS_IV | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.466717438; Eh | ||||
9-May-2016 | TS_V | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -971.750683657; Eh | ||||
9-May-2016 | TS_III | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.456885788; Eh | ||||
9-May-2016 | TS_II | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.469264016; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -772.461322317; Eh | ||||
24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -635.232162501; Eh |
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