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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_1_e_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -671.20635599; Eh | ||||
7-Mar-2023 | 2-ethylquinoline_H2O_1_IPA_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -747.27995584; Eh | ||||
7-Mar-2023 | 2-ethylquinoline_H2O_1_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -554.06474137; Eh | ||||
7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -477.98368951; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_2_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -626.93860860; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_2_ACN_0_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -626.94686937; Eh | ||||
7-Mar-2023 | 2-ethylquinoline_H2O_3_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -706.21603853; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_1_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -795.64736173; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_1_ACN_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -795.64629142; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_3_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -815.80251817; Eh |
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- 60 Orca
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- 60 Single point