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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-hydroxyquinoline_H2O_1_ACN_1_e_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -687.24944049; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_2_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -630.84819379; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -687.21015255; 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 | ||||
7-Mar-2023 | quinaldic-acid_H2O_3_ACN_0_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -815.80247765; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_2_ACN_0_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -739.72403219; Eh | ||||
7-Mar-2023 | ACN_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -131.97879631; Eh | ||||
7-Mar-2023 | ACN_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.85224806; Eh |
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