Browsing by Subject Anions
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2023 | DEGDN_neut_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50118630; Eh | |||
 | 10-Nov-2023 | DEGDN_neut_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50193744; Eh | |||
 | 10-Nov-2023 | DEGDN_neut_C04_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50180932; Eh | |||
 | 10-Nov-2023 | DEGDN_neut_C05_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50184112; Eh | |||
 | 10-Nov-2023 | DEGDN_neut_C06_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50257884; Eh | |||
 | 10-Nov-2023 | DEGDN_neut_C07_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -793.50542098; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06581772; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06493653; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1074.06296065; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06261491; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C04_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1074.06130169; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C05_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1074.06271007; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C06_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1074.06324709; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C07_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06323780; Eh | |||
 | 10-Nov-2023 | ETN_neut_C000_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.90909277; Eh | |||
 | 10-Nov-2023 | ETN_neut_C001_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.91143721; Eh | |||
 | 10-Nov-2023 | ETN_neut_C002_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.90990166; Eh | |||
 | 10-Nov-2023 | ETN_neut_C003_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.91531921; Eh | |||
 | 10-Nov-2023 | ETN_neut_C004_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.91219777; Eh | |||
 | 10-Nov-2023 | ETN_neut_C005_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1277.91695753; Eh |