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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Jul-2025 | CH_c+3_m1_53350279_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -36.29765872; Eh | |||
![]() | 15-Jul-2025 | CH2_c0_m1_53350286_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -39.03196847; Eh | |||
![]() | 15-Jul-2025 | geometry_mp2_ch4_CCSDT_def2-TZVP_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | CCSD(T) | def2-TZVP; def2-TZVP/C | -40.21301079; Eh | |||
![]() | 15-Jul-2025 | geometry_CH3_MP2_DEF2-QZVPP_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | MP2 | DEF2-QZVPP; DEF2-QZVPP/C | -39.58105290; Eh | |||
![]() | 15-Jul-2025 | CH_revDSD-PBEP86-D3BJ_2021_def2-QZVP_hess | Mulks, Florian | Orca; 6.0.0; RELEASE | Single point Minimum | DFT | - | -38.38291183658190; Eh | |||
![]() | 15-Jul-2025 | CH_revDSD-PBEP86_2021_def2-QZVP_hess | Mulks, Florian | Orca; 6.0.0; RELEASE | Single point Minimum | DFT | - | -38.38291183658190; Eh | |||
![]() | 15-Jul-2025 | CH_DLPNO-CCSDT_aug-cc-pVQZ_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -38.38291334; Eh | |||
![]() | 15-Jul-2025 | CH2_revDSD-PBEP86-D3BJ_2021_def2-QZVP_hess | Mulks, Florian | Orca; 6.0.0; RELEASE | Single point Minimum | DFT | - | -39.06330438362384; Eh | |||
![]() | 15-Jul-2025 | CH2_DLPNO-CCSDT_aug-cc-pVTZ_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -39.06330250; Eh | |||
![]() | 15-Jul-2025 | CH2_DLPNO-CCSDT_CBSTQ_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -39.06330250; Eh |
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- 139 Acidity
- 139 Bond dissociation energies
- 139 C1
- 139 CCSD(T)
- 139 Electron affinities
- 139 Gas phase
- 139 Hydride affinities
- 139 Hydrocarbon
- 139 Ionization potentials
- 139 Methane
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Program name
- 139 Orca
