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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jun-2023 | /GSH GSH-H_tt_233_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24475989; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_232_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24554455; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_227_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25317137; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_226_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25852243; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_230_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23078706; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_290_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24226956; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_291_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25017526; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_289_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point Minimum | - | def2-TZVPP | -1406.24593517; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_218_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25052936; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_223_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.26395880; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
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- 309 two-temperature theory
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- 125 DLPNO-CCSD(T)
- 20 RB3LYP
- 20 RCCSD
- 16 DFT