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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Oct-2021 | TS1_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -4093.36190813; Eh | |||
![]() | 1-Oct-2021 | TS1_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3474.74424220; Eh | |||
![]() | 1-Oct-2021 | TS2_C_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3637.37530747; Eh | |||
![]() | 1-Oct-2021 | TS2_C_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3804.43877938; Eh | |||
![]() | 1-Oct-2021 | TS2_C_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3843.76877503; Eh | |||
![]() | 1-Oct-2021 | TS2_C_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3225.15846258; Eh | |||
![]() | 1-Oct-2021 | CyCOO_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | TZVP DEF2SVP GEN | -444.265897647; Eh | |||
![]() | 1-Oct-2021 | Cu_tfmvs_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3615.80846765; Eh | |||
![]() | 1-Oct-2021 | Cy_9BBN | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -573.656326268; Eh | |||
![]() | 1-Oct-2021 | cyclohexene | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -234.744003538; Eh |
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