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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer24_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31486355821653; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer15_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31416648444747; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/TRA TRA_Conformer2_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.30875784451837; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/TRA TRA_Conformer1_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.30936931543738; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/TRA TRA_Conformer4_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.30542730813841; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer9_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31630280128934; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer8_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.30837690798876; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer7_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31060809266978; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer4_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31449822062268; Eh | ||||
| 30-Jan-2026 | /CCSD(T)/ODV ODV_Conformer3_CCSD(T) | McLachlan, Dawson | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -825.31548763876708; Eh |
Results 380451-380460 of 402373 (Search time: 0.243 seconds).
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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
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