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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Oct-2021 | tfmvs_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1152.93333353; Eh | ||||
1-Oct-2021 | tfmvsCOO_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1023.54063123; Eh | ||||
1-Oct-2021 | tfmvsCOO_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1023.54203523; Eh | ||||
1-Oct-2021 | tfmvs | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -814.007258548; Eh | ||||
1-Oct-2021 | TS1_am_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -4054.03807474; Eh | ||||
1-Oct-2021 | TS1_am_hfib | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3993.01571382; Eh | ||||
1-Oct-2021 | TS1_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -4093.36190813; Eh | ||||
1-Oct-2021 | TS2_C_am_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3804.43907436; Eh | ||||
1-Oct-2021 | TS2_C_am_hfib | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3743.41890743; Eh | ||||
1-Oct-2021 | TS1_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | TZVP | -3886.96752660; Eh |
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