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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh | |||
 | 5-Aug-2022 | ACN | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.76017161; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_0a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -212.76887236; Eh | |||
 | 5-Aug-2022 | ACN_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -131.97898275; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_3a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -612.53360276; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -665.08542244; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69078104; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69263206; Eh |
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