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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /AAA AAA-H_tc_036_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -819.34330202; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_031_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.12239992; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_049_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.12431698; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_050_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.12910390; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_069_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.10206631; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_073_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.09309303; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_070_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.12573704; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_071_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.13362180; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_068_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.11306843; Eh | |||
 | 19-Jun-2023 | /YGG YGG-H_cc_067_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.09508785; 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