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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Aug-2022 | NicotinicAcid_MeOH_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -549.97490821; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -434.85491029; Eh | |||
 | 5-Aug-2022 | MeOH_Ehigh | Haack, Alexander | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -115.09522773; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3367.68083352; 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_0a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -214.18319590; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -346.96979882; Eh | |||
 | 5-Aug-2022 | ACN | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.76389573; Eh |
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