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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Oct-2021 | Cu_OCO_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3637.43359345; Eh | |||
![]() | 1-Oct-2021 | Cu_I_IPr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -3099.03313622; Eh | |||
![]() | 1-Oct-2021 | Cu_OCOhfib_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3743.47989442; Eh | |||
![]() | 1-Oct-2021 | Cu_OCOhfib_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3743.47109057; Eh | |||
![]() | 1-Oct-2021 | Cu_OCOatfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3843.82695350; Eh | |||
![]() | 1-Oct-2021 | Cu_OCOtfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3445.63236856; Eh | |||
![]() | 1-Oct-2021 | Cu_hfib_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3554.80322469; Eh | |||
![]() | 1-Oct-2021 | Cu_OCOCy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3225.22513042; Eh | |||
![]() | 1-Oct-2021 | TS_SN2_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3637.37328846; Eh | |||
![]() | 1-Oct-2021 | tfmvs | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -814.007258548; Eh |
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