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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/Chloroform TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53034254; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Chloroform Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76406391; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Cyclohexane Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62074258; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Cyclohexane TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.50925734; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Cyclohexane Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76010636; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dibutylether TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.51955471; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dibutylether Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62325578; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dibutylether Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76158686; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dichloromethane Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62676551; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dichloromethane TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53736187; Eh |
Results 11-20 of 87 (Search time: 0.001 seconds).