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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2024 | Frag_mz61_a2b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | - | def2-TZVPP | -229.47461171; Eh | |||
| 17-Apr-2024 | 26-DtBP_bare_ion | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -563.64031458; Eh | |||
| 17-Apr-2024 | Frag_mz61_a | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.49255644; Eh | |||
| 17-Apr-2024 | Frag_mz61_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.52920329; Eh | |||
| 17-Apr-2024 | Frag_mz43 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -152.89104962; Eh | |||
| 17-Apr-2024 | DissComp_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -308.22149990; Eh | |||
| 17-Apr-2024 | 26-DtBP_water_cluster | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -640.13347592; Eh |
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Subject
- 2158 Mass spectrometry
- 2113 Conformation analysis
- 2113 Peptides
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
- 309 two-temperature theory
- 133 Anions
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Method
- 125 DLPNO-CCSD(T)
- 20 RB3LYP
- 20 RCCSD
- 16 DFT