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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2025 | C_DLPNO-CCSDT_aug-cc-pVTZ_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_DLPNO-CCSDT_aug-cc-pVQZ_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_CCSDT_aug-cc-pV5Z_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_CCSDT_aug-cc-pVTZ_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_BP86_def2-TZVP_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397350; Eh | |||
| 15-Jul-2025 | C_CCSDT_aug-cc-pVQZ_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_CCSDT_CBSTQ_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | - | -37.75397356; Eh | |||
| 15-Jul-2025 | C_CCSDT_aug-cc-pV5Z_sp | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | CCSD(T) | aug-cc-pV5Z; aug-cc-pV5Z/C | -37.69368986; Eh | |||
| 15-Jul-2025 | C_B3LYP_def2-QZVP_sp | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVP; def2-TZVP/C; def2/J | -37.84021401; Eh | |||
| 15-Jul-2025 | C_BP86_def2-QZVP_sp | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVP; def2-TZVP/C; def2/J | -37.85149970; Eh |
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- 510 Acidity
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- 510 C1
- 510 CCSD(T)
- 510 Electron affinities
- 510 Gas phase
- 510 Hydride affinities
- 510 Hydrocarbon
- 510 Ionization potentials
- 510 Methane
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- 510 Orca
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- 360 DFT
- 98 CCSD(T)
- 27 MP2
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