Browsing by Subject dysprosium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2024 | allyl_anion-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.0084201886; Eh | |||
 | 1-Jul-2024 | allyl_anion-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -117.2071443159; Eh | |||
 | 1-Jul-2024 | allyl_radical-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -117.0146914129; Eh | |||
 | 1-Jul-2024 | allyl_radical-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -117.1544312314; Eh | |||
 | 1-Jul-2024 | CoCp2-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -1768.709321282; Eh | |||
 | 1-Jul-2024 | CoCp2-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def-SV(P) | -1768.712355487; Eh | |||
 | 1-Jul-2024 | CoCp2_cation-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def-SV(P) | -1768.507734414; Eh | |||
 | 1-Jul-2024 | CoCp2_cation-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -1769.162147505; Eh | |||
 | 1-Jul-2024 | dimer-model1-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3708.585603545; Eh | |||
 | 1-Jul-2024 | dimer-model1-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -3710.763166498; Eh | |||
 | 1-Jul-2024 | dimer-model2-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -4089.669774468; Eh | |||
 | 1-Jul-2024 | dimer-model2-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -4092.251529625; Eh | |||
 | 1-Jul-2024 | dimer-model3-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -3855.498249510; Eh | |||
 | 1-Jul-2024 | dimer-model3-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -3857.820349619; Eh | |||
 | 1-Jul-2024 | DyCp2-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1663.861715471; Eh | |||
 | 1-Jul-2024 | DyCp2-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -1664.735726287; Eh | |||
 | 1-Jul-2024 | DyCp2_cation-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization TS | U-DFT | def2-TZVP; def-SV(P) | -1663.685163180; Eh | |||
 | 1-Jul-2024 | DyCp2_cation-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -1664.589117950; Eh | |||
 | 1-Jul-2024 | DyCp2allyl-opt | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def-SV(P) | -1780.970551913; Eh | |||
 | 1-Jul-2024 | DyCp2allyl-sp | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -1781.976802172; Eh |