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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2023 | DIBipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.56759180; Eh | |||
 | 3-May-2023 | 6_OTf_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1363.27061102; Eh | |||
 | 3-May-2023 | DIBipy_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.43664408; Eh | |||
 | 3-May-2023 | A2-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -798.52819983; Eh | |||
 | 3-May-2023 | A3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1514.09069020; Eh | |||
 | 3-May-2023 | 7_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.29051186; Eh | |||
 | 3-May-2023 | DIPEA_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -370.26423409; Eh | |||
 | 3-May-2023 | Bipy_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -492.40869343; Eh | |||
 | 3-May-2023 | triflate_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -958.57835906; Eh | |||
 | 3-May-2023 | 8_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.46048192; Eh |
Results 151-160 of 210 (Search time: 0.001 seconds).