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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-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 | nd-tbut-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5384.970747327; 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 | sm-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5106.623557591; 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 |
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- 38 Density functional calculations
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- 28 Uranium
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- 27 Nitrates
- 27 Oxides
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