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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_3_ACN_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 | 2-ethylquinoline_H2O_3_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -710.78098632; 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 | 2-ethylquinoline_H2O_3_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -710.78098632; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -474.78074887; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -477.86753508; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -606.78911414; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -610.75325683; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -606.78380104; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_1_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -610.74711836; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_2_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -738.77404636; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_2_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -743.61243521; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_2_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -738.78896599; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_0_ACN_2_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -743.59144454; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -550.86715399; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -554.37270040; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_0_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -550.86210802; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_0_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -554.36689660; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -682.85873550; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -687.22197415; Eh |