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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -666.66292949; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -666.66570288; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.78941943; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.78962455; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.79049428; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55891855; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79546693; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79576397; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3m | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -784.55059656; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3p | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -784.54958325; 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