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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Sep-2025 | /Surface/Non-Strecker/(120)/Frequency_calculations H2C2O2 | Mates Torres, Eric | vasp; 6.4.3; 19Mar24 (build Jun 10 2024 15:45:50) complex | Single point | DFT | - | -1188.95012688; eV | |||
 | 3-Sep-2025 | /Surface/Non-Strecker/(120)/Optimizations H2C2O2 | Mates Torres, Eric | vasp; 6.4.3; 19Mar24 (build Jun 10 2024 15:45:50) complex | Single point | DFT | - | -1188.94319761; eV | |||
 | 3-Sep-2025 | /Surface/Non-Strecker/(021)/Optimizations H2CO | Mates Torres, Eric | vasp; 6.4.3; 19Mar24 (build Jun 10 2024 15:45:50) complex | Single point | DFT | - | -1561.03491186; eV | |||
 | 3-Sep-2025 | /Surface/Non-Strecker/(120)/Optimizations TS1_NS | Mates Torres, Eric | vasp; 6.4.3; 19Mar24 (build Mar 3 2025 08:59:24) complex | Single point | DFT | - | -1188.62090754; eV | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 H2C2O2_+_NH3 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -282.87432783; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 H2CO_+_CO | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -226.69292631; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 H2C2O2 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -226.65165718; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 TS2 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -282.85142594; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 Glycine | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -282.94243145; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 TS1 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Geometry optimization | CCSD(T)-F12 | cc-pVTZ-F12; cc-pVTZ-F12-CABS; aug-cc-pVTZ; aug-cc-pVQZ/C; CPU.; CPU | -226.59807660; Eh |
Results 381021-381030 of 402241 (Search time: 0.225 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
- next >