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. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2022 | S9 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -2598.54205333; -2600.39874746; Eh; Eh | ||||
6-Oct-2022 | S11_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -2594.11314676; -2595.99533170; Eh; Eh | ||||
6-Oct-2022 | S12_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1176.45636329; -1177.81977500; Eh; Eh | ||||
6-Oct-2022 | TX_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -972.68593832; -973.46523500; Eh; Eh | ||||
6-Oct-2022 | S12 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1176.56139654; -1177.92871699; Eh; Eh | ||||
6-Oct-2022 | TX | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -972.79877545; -973.56928854; Eh; Eh |
Results 21-26 of 26 (Search time: 0.001 seconds).