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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jun-2023 | /GGG GGG-H_ct_021_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29997436; Eh | ||||
19-Jun-2023 | /GGG GGG-H_ct_016_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28264261; Eh | ||||
19-Jun-2023 | /GGG GGG-H_ct_019_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28827325; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_018_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29942850; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_017_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29046347; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_022_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29320866; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_020_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28818504; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_016_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29378424; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_019_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.29313917; Eh | ||||
19-Jun-2023 | /GGG GGG-H_tc_021_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -701.28176196; 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