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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_pCF3styr_CO2 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3637.39875214; Eh | ||||
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_OCOtfmvs_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3804.49734185; Eh | ||||
1-Oct-2021 | Cu_OCOtfmvs_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3804.49615699; 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_OCOCy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3225.22513042; Eh | ||||
1-Oct-2021 | TS_BH_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1152.86508186; Eh |
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 1 TD-FC