Higher-Order-2TT_Testset
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-119
This dataset derived results are published in:
Manuscript title: Improved First-Principles Model of Differential Mobility using Higher-Order Two-Temperature Theory
Journal: J. Am. Soc. Mass. Spectrom.
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /bare_ions 3-Aminoquinoline | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -457.65843652; Eh | ||
 | /bare_ions 3-Bromoquinoline | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -2975.93300069; Eh | ||
 | /bare_ions 4-Cyanobenzylamine | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -419.53626139; Eh | ||
 | /bare_ions 5-Chloroquinoline | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -861.93315588; Eh | ||
 | /bare_ions Acetaminophen | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -515.90263306; Eh | ||
 | /bare_ions Amoxapine | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -1357.57887448; Eh | ||
 | /bare_ions Aniline | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -287.97836524; Eh | ||
 | /bare_ions Bentazon | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -1122.09623581; Eh | ||
 | /bare_ions Caffeine | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -680.81071112; Eh | ||
 | /bare_ions Clenbuterol | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -1573.73957771; Eh | ||
 | /bare_ions Clonidine | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -1433.49905627; Eh | ||
 | /bare_ions Dopamine_a | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -517.09766517; Eh | ||
 | /bare_ions Dopamine_b | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -517.10515155; Eh | ||
 | /bare_ions Glycyl-Proline_a | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -609.63471646; Eh | ||
 | /bare_ions Glycyl-Proline_b | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -609.62141893; Eh | ||
 | /bare_ions MDA_a | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -594.50296221; Eh | ||
 | /bare_ions MDA_b | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -594.51099885; Eh | ||
 | /bare_ions Methamphetamine_a | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -445.26028008; Eh | ||
 | /bare_ions Methamphetamine_b | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -445.26520484; Eh | ||
 | /bare_ions N-Desalkylflurazepam | Haack, Alexander | Orca; 5.0.1; RELEASE | - | def2-TZVPP | -1322.85996015; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 224
Discover
Basis
- 224 def2-TZVPP
Stoichiometry
- 26 C12H22Cl2N3O3
- 18 C9H18NO5
- 17 C10H24NO4
- 12 C6H12NO5
- 11 C13H23BrNO4
- 9 C6H16NO4
- 7 C11H18Cl2N3O2
- 7 C6H10NO4
- 7 C8H14NO4
- 7 C9H20NO3
- next >
Program name
- 224 Orca
Calculation type
Institution