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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Aug-2023 | pyrazine-radical-anion | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -264.1431702402; Eh | |||
| 14-Aug-2023 | DyCp2allyl | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1781.976802172; Eh | |||
| 14-Aug-2023 | dimer2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3710.763166498; Eh | |||
| 14-Aug-2023 | DyCp2 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1664.735726287; Eh | |||
| 14-Aug-2023 | allyl-anion | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.2071443159; Eh | |||
| 14-Aug-2023 | pyrazine | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -264.1087499357; Eh | |||
| 14-Aug-2023 | dimer1 | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3593.552183718; Eh | |||
| 14-Aug-2023 | bridging-ligand | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -381.3519796062; Eh | |||
| 14-Aug-2023 | allyl-radical | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.1544312314; 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 |
Results 1-10 of 35 (Search time: 0.001 seconds).