Browsing by Subject f-element
Showing results 21 to 28 of 28
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2023 | u-et-dimer-dangling | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4272.826812430; Eh | |||
 | 24-Jul-2023 | u-et-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2136.414856388; Eh | |||
 | 24-Jul-2023 | u-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4744.463090184; Eh | |||
 | 24-Jul-2023 | u-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2372.211155367; Eh | |||
 | 24-Jul-2023 | u-ph-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization TS | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -6101.087968940; Eh | |||
 | 24-Jul-2023 | u-ph-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -3050.522486749; Eh | |||
 | 24-Jul-2023 | u-tbut-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -5216.032024083; Eh | |||
 | 24-Jul-2023 | u-tbut-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -2607.996771710; Eh |