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Collection hits:
| Collection Name |
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| Data_for_Dual_Gold(I)_Catalysis_BCB |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jan-2025 | /POV_V_IV_OH_cis Single_Point_THF | Duggan, Genevieve | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -6684.620164378; Eh | |||
 | 27-Jan-2025 | /POV_V_IV_OH_cis gas_phase_opt | Duggan, Genevieve | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -6684.601807321; Eh | |||
 | 27-Jan-2025 | /POV_IV_5_oxo Single_Point_Diethyl_Ether | Duggan, Genevieve | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -6684.159362854; Eh | |||
 | 27-Jan-2025 | /POV_IV_5_oxo gas_phase_opt | Duggan, Genevieve | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -6684.112398070; Eh | |||
 | 27-Jan-2025 | /POV_V_1_IV_4 Single_Point_Diethyl_Ether | Duggan, Genevieve | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -6683.999506832; Eh | |||
 | 27-Jan-2025 | /POV_V_1_IV_4 Single_Point_THF | Duggan, Genevieve | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | -6684.002329486; Eh | |||
 | 27-Jan-2025 | /POV_V_1_IV_4 gas_phase_opt | Duggan, Genevieve | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP | -6683.986161338; Eh |
Results 370561-370568 of 370568 (Search time: 0.401 seconds).
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Subject
- 8562 Density functional calculations
- 6739 Radicals
- 6725 Ab initio calculations
- 6718 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 2662 Boron
- 2576 Reactivity
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