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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Feb-2021 | /ORCA_DLPNO/Benzene TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.51469993; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Benzene Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62347222; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Benzene Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76245736; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Butanone TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53934013; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Butanone Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62805980; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/BenzylAlcohol Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76289574; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Butanone Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76608450; Eh |
Results 81-87 of 87 (Search time: 0.002 seconds).