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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jun-2023 | /YGG YGG-H_cc_139_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.13566067; Eh | ||||
19-Jun-2023 | /YGG YGG-H_cc_141_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.10421294; Eh | ||||
19-Jun-2023 | /YGG YGG-H_cc_143_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.10954007; Eh | ||||
19-Jun-2023 | /GGG GGG-H_cc_023_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.26288473; Eh | ||||
19-Jun-2023 | /GGG GGG-H_cc_024_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28264263; Eh | ||||
19-Jun-2023 | /GGG GGG-H_cc_027_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28604253; Eh | ||||
19-Jun-2023 | /YGG YGG-H_ct_015_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.12315631; Eh | ||||
19-Jun-2023 | /GGG GGG-H_cc_025_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29300953; Eh | ||||
19-Jun-2023 | /GGG GGG-H_cc_026_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28061366; Eh | ||||
19-Jun-2023 | /YGG YGG-H_ct_018_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1047.13791723; 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