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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/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 | ||||
18-Feb-2021 | /ORCA_DLPNO/DiMethylSulfoxide Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62309979; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Dichloromethane Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76577530; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/DiMethylSulfoxide TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53817654; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Ethanol Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62454293; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/DiMethylSulfoxide Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76190699; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Formamide Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.61325696; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/Formamide TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.55000489; Eh | ||||
18-Feb-2021 | /ORCA_DLPNO/FormicAcid Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.61362841; Eh |
Results 21-30 of 89 (Search time: 0.002 seconds).