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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-May-2025 | /11 11_COOMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1440.7840606; Eh | |||
| 22-May-2025 | /100 100_TMA_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -887.3253934; Eh | |||
 | 9-Apr-2025 | /clean surface_826 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.29006624; eV | |||
 | 9-Apr-2025 | /clean surface_825 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -423.13109834; eV | |||
| 22-May-2025 | /11 11_tBuI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1589.9544544; Eh | |||
| 22-May-2025 | /11 11_PhI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1663.7290852; Eh | |||
| 22-May-2025 | /11 11_PhI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1663.6886467; Eh | |||
| 22-May-2025 | /11 11_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD; UPBE1PBE; UM062X | DEF2SVP DEF2TZVPP | -1134.2381279; Eh | |||
| 22-May-2025 | /11 11_tBuI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1589.9172463; Eh | |||
| 22-May-2025 | /11 11_PhI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1663.6698067; Eh |
Results 386461-386470 of 397199 (Search time: 0.213 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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