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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2022 | S1 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1448.46289009; -1450.12816998; Eh; Eh | ||||
6-Oct-2022 | S2_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1771.43179280; -1773.22028388; Eh; Eh | ||||
6-Oct-2022 | S1_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1448.40173041; -1450.01815338; Eh; Eh | ||||
6-Oct-2022 | S2 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1771.54287793; -1773.30458081; Eh; Eh | ||||
6-Oct-2022 | S3 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1336.40757730; -1337.98332726; Eh; Eh | ||||
6-Oct-2022 | S3_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1336.36429369; -1337.90286430; Eh; Eh | ||||
6-Oct-2022 | S4_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1411.51296443; -1413.14255710; Eh; Eh | ||||
6-Oct-2022 | S5_trip | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1450.78009265; -1452.44706849; Eh; Eh | ||||
6-Oct-2022 | S6 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1667.82737567; -1669.49677499; Eh; Eh | ||||
6-Oct-2022 | S5 | Katzenburg, Felix | Orca; 5.0.3; RELEASE | Geometry optimization Minimum; Single point | UKS; UKS | def2-SVP; def2-TZVPP | -1450.89447770; -1452.52908716; Eh; Eh |
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- 26 Diamination
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- 26 Single point