Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2021 | /ORCA_calculations A4_gas | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -467.60786796; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations A1_gas | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -467.62094767; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations 94_fragment | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -318.70044322; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations NH2CN | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.76902768; Eh | |||
 | 14-Jun-2021 | /ORCA_calculations HNCNH | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.77112223; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/ZnZn Int3_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5808.34636559; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int2_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2461.28221524; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgZn Int1_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4040.59251718; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg cat_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2151.65063643; Eh | |||
 | 31-May-2022 | /Catalytic_cycle/MgMg Int4_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2649.75169298; Eh |
Results 1-10 of 34 (Search time: 0.001 seconds).
Discover
Subject