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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/o_Nitrotoluene TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53813067; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/o_Nitrotoluene Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76486890; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/Pyridine TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.53692665; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/Pyridine Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76523336; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/Tetrahydrofuran Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62601357; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/p_Isopropyltoluene Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62234473; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/p_Isopropyltoluene TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.51333482; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/p_Isopropyltoluene Carbonate | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.76128413; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/p_Xylene TS_Peroxo_Break | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.51382600; Eh | |||
![]() | 18-Feb-2021 | /ORCA_DLPNO/p_Xylene Reactive_Complex | Garay Ruiz, Diego | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -666.62257142; Eh |
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Subject
- 398 DFT
- 398 implicit solvent
- 398 organocatalysis
- 398 peroxide decomposition
- 398 peroxyformate
Calculation type
Method
- 311 RwB97XD
- 87 DLPNO-CCSD(T)