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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2023 | Linuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1529.72096544; Eh | ||||
31-Mar-2023 | Methamphetamine_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.26320135; Eh | ||||
31-Mar-2023 | Methamphetamine_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -445.25943693; Eh | ||||
31-Mar-2023 | IPAIAGAIGGLIRK | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP | -4547.64767801; Eh | ||||
31-Mar-2023 | Chloroxuron_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.23781825; Eh | ||||
31-Mar-2023 | Chloroxuron_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.24794440; Eh | ||||
31-Mar-2023 | Chloroxuron_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1301.23743124; Eh | ||||
31-Mar-2023 | Dimethoate_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1616.46921712; Eh | ||||
31-Mar-2023 | Dimethoate_0e | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1616.45873055; Eh | ||||
31-Mar-2023 | Dimethoate_0d | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1616.45602688; Eh |
Results 281-290 of 309 (Search time: 0.001 seconds).
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Subject
- 309 collision cross section
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
Method
- 11 DFT