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 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_2_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -984.96800610; Eh | |||
 | 7-Mar-2023 | ACN_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -132.85224806; Eh | |||
 | 7-Mar-2023 | H2O_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -76.47711764; Eh | |||
 | 7-Mar-2023 | IPA_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -194.51183020; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_d_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -687.22823441; 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_2_ACN_0_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -630.85275614; 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 | 8-chloro-2-methylquinoline_H2O_1_ACN_0_w_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -978.04958873; Eh | |||
 | 7-Mar-2023 | 8-chloro-2-methylquinoline_H2O_0_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1034.43424941; Eh |
Results 31-40 of 44 (Search time: 0.001 seconds).
Discover
Program name
- 44 Orca