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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 31-Mar-2023 | Cyprodinil_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -707.21521713; Eh | |||
![]() | 31-Mar-2023 | Ethofumesate_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1280.95195366; Eh | |||
![]() | 31-Mar-2023 | Ethofumesate_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1280.95016573; Eh | |||
![]() | 31-Mar-2023 | Ethofumesate_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1280.95547603; Eh | |||
![]() | 31-Mar-2023 | Famoxadon_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1260.01969634; Eh | |||
![]() | 31-Mar-2023 | Etoxazole_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1219.47445764; Eh | |||
![]() | 31-Mar-2023 | Etoxazole_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1219.47369425; Eh | |||
![]() | 31-Mar-2023 | Etoxazole_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1219.47215377; Eh | |||
![]() | 31-Mar-2023 | Ipconazole_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1400.50688178; Eh | |||
![]() | 31-Mar-2023 | Isoprocarb_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -633.84652523; Eh |
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- 279 collision cross section
- 279 ion mobility
- 279 MobCal
- 279 two-temperature theory