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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_138_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24437256; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_136_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23815849; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_133_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24117724; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_132_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23631478; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_130_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.22386530; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_126_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23507931; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_122_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.26253880; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_120_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24838623; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_119_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23882901; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1780.77808077; 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