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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | TMSF_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -507.42832121; Eh | ||||
3-May-2023 | D1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.51181090; Eh | ||||
3-May-2023 | TMSF_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38483979; Eh | ||||
3-May-2023 | TMSH_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24828470; Eh | ||||
3-May-2023 | DIBipy-chelation-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.41506961; Eh | ||||
3-May-2023 | 11b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -852.32054303; Eh | ||||
3-May-2023 | B3-rot-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.36139024; Eh | ||||
3-May-2023 | 1_gas_phase_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 6_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -787.51502107; Eh | ||||
3-May-2023 | DIBipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.34416912; Eh |
Results 191-200 of 216 (Search time: 0.001 seconds).