Browsing by Author Lee, Arthur
Showing results 1 to 20 of 199
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Nov-2024 | /123-K K1_(123T) | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -841.47767870; Eh | |||
 | 12-Nov-2024 | /123-K K2_123T | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1441.29427329; Eh | |||
 | 12-Nov-2024 | /123-K K2_123T2 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1683.30347800; Eh | |||
 | 12-Nov-2024 | /123-K K3_123T2 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -2283.12763682; Eh | |||
 | 12-Nov-2024 | /123-K K3_123T2_drawbridge | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2283.13411832; Eh | |||
 | 12-Nov-2024 | /123-K K3_123T2_min_energy_geom | Lee, Arthur | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2283.14858388; Eh | |||
 | 12-Nov-2024 | /123-K K3_123T3_higher_energy_geom | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2525.00840199; Eh | |||
 | 12-Nov-2024 | /123-K K3_123T3_lowest_energy | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2525.01099010; Eh | |||
 | 12-Nov-2024 | /123-K K4_123T3_higher_energy_geom | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -3124.83681350; Eh | |||
 | 12-Nov-2024 | /123-K K4_123T3_lower_energy_geom | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3124.78963560; Eh | |||
 | 12-Nov-2024 | /123-Na Na1_123T | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVP; def2-TZVP/C | -403.80768361; Eh | |||
 | 12-Nov-2024 | /123-Na Na2_123T | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP; def2-TZVP/C | -565.98572831; Eh | |||
 | 12-Nov-2024 | /123-Na Na2_123T2 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVP; def2-TZVP/C | -807.70278782; Eh | |||
 | 12-Nov-2024 | /123-Na Na3_123T2 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.15794555; Eh | |||
 | 12-Nov-2024 | /123-Na Na3_123T2_higher_E | Lee, Arthur | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP; def2-TZVP/C | -970.16844353; Eh | |||
 | 12-Nov-2024 | /123-Na Na3_123T3 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1212.06365642; Eh | |||
 | 12-Nov-2024 | /123-Na Na4_123T3 | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP; def2-TZVP/C | -1374.24541923; Eh | |||
 | 12-Nov-2024 | /123-Na Na4_123T3_Higher_energy | Lee, Arthur | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP; def2-TZVP/C | -1374.20485668; Eh | |||
 | 12-Nov-2024 | 123T | Lee, Arthur | Orca; 5.0.4; RELEASE | Single point Minimum | - | def2-TZVPP | -241.68391845; Eh | |||
 | 12-Nov-2024 | /124-K K2_124T | Lee, Arthur | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP; def2-TZVP/C | -1441.42867809; Eh |