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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | CMS2-1water-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11551.02521270; Eh | |||
| 21-Jun-2023 | CMS2-co2-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11663.12473059; Eh | |||
| 21-Jun-2023 | CMS2-bare-cluster-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -11474.62655964; Eh | |||
| 21-Jun-2023 | CMS1-1water-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11557.97200395; Eh | |||
| 21-Jun-2023 | CMS2-amine-water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11554.03265498; Eh | |||
| 21-Jun-2023 | CMS2-2water-m06-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11630.47748447; Eh | |||
| 21-Jun-2023 | CMS1-bare-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11481.49306683; Eh | |||
| 21-Jun-2023 | CMS1-co2-tpsshd3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -11670.18110296; 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-et-tetramer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -8880.961790683; Eh |
Results 41-50 of 86 (Search time: 0.002 seconds).