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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_1_ACN_0_z_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -973.92970838; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_1_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -973.93327960; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_2_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1161.84667008; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1029.85491627; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_1_ACN_0_w_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -973.93054968; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_1_x_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1029.85056711; Eh | ||||
7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -897.85645218; 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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