Browsing by Subject Diamination
Showing results 21 to 26 of 26
< previous
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2022 | S8 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -2637.77372535; -2639.69815629; Eh; Eh | ||||
6-Oct-2022 | S8_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -2637.67396936; -2639.61838166; Eh; Eh | ||||
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 | S9_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -2598.41019636; -2600.32030053; 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 | ||||
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 |