Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) Corresponding_orbitals | Bandeira, Nuno | Orca; 3.0.3; RELEASE | Single point | DFT | SVP; SVP/J | - | ||||
21-Oct-2016 | /Fe13/Fe13F24 Corresponding_orbitals | Bandeira, Nuno | Orca; 3.0.3; RELEASE | Single point | DFT | SVP; SVP/J | - | ||||
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 |
Results 1-10 of 89 (Search time: 0.002 seconds).
Discover
Subject
Method
- 87 DLPNO-CCSD(T)
- 2 DFT