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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | geometry_CH3_MP2_DEF2-QZVPP_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Geometry optimization | MP2 | DEF2-QZVPP; DEF2-QZVPP/C | -39.54582375; Eh | |||
| 15-Jul-2025 | geometry_CH3_MP2_def2-SVP_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Geometry optimization | MP2 | def2-SVP; def2-SVP/C | -39.49244320; Eh | |||
| 15-Jul-2025 | geometry_C_MP2_def2-SVP_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | MP2 | def2-SVP; def2-SVP/C | -37.64523597; Eh | |||
| 15-Jul-2025 | geometry_CH_MP2_cc-pVtz_cc-pVtz_C_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | MP2 | cc-pVtz; cc-pVtz/C | -38.28150831; Eh | |||
| 15-Jul-2025 | geometry_CH_MP2_cc-pVtz_cc-pVtz_C_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Geometry optimization | MP2 | cc-pVtz; cc-pVtz/C | -38.28118205; Eh | |||
| 15-Jul-2025 | geometry_CH3_MP2_cc-pVtz_cc-pVtz_C_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | MP2 | cc-pVtz; cc-pVtz/C | -39.57770230; Eh | |||
| 15-Jul-2025 | geometry_CH3_MP2_cc-pVtz_cc-pVtz_C_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Geometry optimization | MP2 | cc-pVtz; cc-pVtz/C | -39.54224358; Eh | |||
| 15-Jul-2025 | geometry_C_MP2_cc-pVtz_cc-pVtz_C_opt | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | MP2 | cc-pVtz; cc-pVtz/C | -37.69156945; Eh | |||
| 15-Jul-2025 | geometry_CH_MP2_def2-SVP_hess | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point Minimum | MP2 | def2-SVP; def2-SVP/C | -38.23403203; Eh |
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