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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/2_butanol TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.55252750; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/2_butanol Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62457220; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/2_butanol Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76439232; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/CarbonTetraChloride TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.51413400; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/CarbonTetraChloride Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62342471; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Chlorobenzene Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62635553; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/CarbonTetraChloride Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76269496; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Chlorobenzene TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.52992833; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Chloroform Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62496961; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Chlorobenzene Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76541599; Eh |
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