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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | B1-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1756.00436293; Eh | |||
 | 3-May-2023 | TMU_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.24042245; Eh | |||
 | 3-May-2023 | BTU_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -534.11074557; Eh | |||
 | 3-May-2023 | BTFFH_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -558.54572684; Eh | |||
 | 3-May-2023 | fluoride_MeCN_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -99.59047199; Eh | |||
 | 3-May-2023 | E1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.50359396; Eh | |||
 | 3-May-2023 | BTFFH_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -560.65017574; Eh | |||
 | 3-May-2023 | BTU_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -536.24115641; Eh | |||
 | 3-May-2023 | TMU_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.70683877; Eh | |||
 | 3-May-2023 | 6_TMU_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -784.79785640; Eh |
Results 1-10 of 210 (Search time: 0.002 seconds).