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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_2_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1054.54964468; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_1_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -978.05436150; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_1_x_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.42779124; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_1_w_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.42789379; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_1_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1110.92834926; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_1_ACN_0_z_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -978.04200164; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_2_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1167.30042834; Eh | |||
 | 7-Mar-2023 | IPA_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -193.20234285; 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 | H2O_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -76.06239435; Eh |
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