Browsing by Subject Astrochemistry
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Sep-2025 | /Gas-phase/B3LYP CO | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -113.31006022; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP Glycine | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -284.40840289; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP H2C2O2 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -227.79302468; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP H2C2O2_+_NH3 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -284.34752032; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP H2CO | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -114.49480554; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP H2CO_+_CO | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -227.80522987; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP NH3 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -56.54914622; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP TS1 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -227.74786335; Eh | |||
 | 3-Sep-2025 | /Gas-phase/B3LYP TS2 | Mates Torres, Eric | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVP; CPU.; CPU | -284.33745152; Eh | |||
 | 3-Sep-2025 | /Gas-phase/CCSDT-F12 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 | -112.78029114; 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 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 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 | 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 | -113.91274497; 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 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 | -56.21942304; 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 | |||
 | 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/HSE06 CO | Mates Torres, Eric | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RHSEH1PBE | DEF2TZVP | -111.1233769; Eh | |||
 | 3-Sep-2025 | /Gas-phase/HSE06 Glycine | Mates Torres, Eric | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RHSEH1PBE | DEF2TZVP | -278.6262381; Eh |