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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Nov-2023 | ETN_NO3_C009_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1558.48746391; Eh | |||
![]() | 10-Nov-2023 | ETN_NO3_C010_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1558.47920538; Eh | |||
![]() | 10-Nov-2023 | ETN_NO3_C011_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1558.48553664; Eh | |||
![]() | 10-Nov-2023 | ETN_NO3_C008_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1558.48604363; Eh | |||
![]() | 10-Nov-2023 | ETN_NO3_C012_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1558.48821496; Eh | |||
![]() | 10-Nov-2023 | Tetryl_NO3_C0_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1426.11297171; Eh | |||
![]() | 10-Nov-2023 | Tetryl_NO3_C2_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1426.11311525; Eh | |||
![]() | 10-Nov-2023 | Tetryl_NO3_C1_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1426.11244109; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_370_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25769112; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_371_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24605842; 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