Search
Add filters:
Use filters to refine the search results.
Item hits:
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_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_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_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_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_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 | quinaldic-acid_H2O_0_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -719.56870357; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_0_ACN_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -719.56664028; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_0_ACN_2_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -851.56624412; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_1_ACN_0_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -663.64637461; Eh |
Results 81-90 of 125 (Search time: 0.002 seconds).