Browsing by Subject f-element
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2023 | er-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5821.716732566; Eh | |||
 | 24-Jul-2023 | er-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2910.843898849; Eh | |||
 | 24-Jul-2023 | nd-et-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4441.800115319; Eh | |||
 | 24-Jul-2023 | nd-et-dimer-dangling | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4441.761012917; Eh | |||
 | 24-Jul-2023 | nd-et-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2220.885785644; Eh | |||
 | 24-Jul-2023 | nd-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4913.399734714; Eh | |||
 | 24-Jul-2023 | nd-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2456.684022042; Eh | |||
 | 24-Jul-2023 | nd-ph-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -6270.026338843; Eh | |||
 | 24-Jul-2023 | nd-ph-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -3134.992312371; Eh | |||
 | 24-Jul-2023 | nd-tbut-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5384.970747327; Eh | |||
 | 24-Jul-2023 | nd-tbut-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2692.467610036; Eh | |||
 | 24-Jul-2023 | sm-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5106.623557591; Eh | |||
 | 24-Jul-2023 | sm-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2553.295501959; Eh | |||
 | 24-Jul-2023 | small-nd-et-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -4440.454559844; Eh | |||
 | 24-Jul-2023 | small-nd-et-tetramer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -8880.961790683; Eh | |||
 | 24-Jul-2023 | small-nd-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-SV(P); def2-TZVP | -4911.967521817; Eh | |||
 | 24-Jul-2023 | small-nd-ipr-tetramer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization | U-DFT | def2-TZVP; def2-SV(P) | -9823.912991336; Eh | |||
 | 24-Jul-2023 | tb-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5440.362720304; Eh | |||
 | 24-Jul-2023 | tb-ipr-mono | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -2720.167500577; Eh | |||
 | 24-Jul-2023 | u-et-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P); def-TZVP | -4272.862408691; Eh |