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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2026 | /alkene/MarcusTheory_EnT/N13/P N13_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -664.643772; Eh | |||
| 28-May-2026 | /oxime/MarcusTheory_SET/N4/P N4_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -551.173922; Eh | |||
| 28-May-2026 | /alkene/N10 N10_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -3419.1378923; Eh | |||
| 28-May-2026 | /HAT/N3 MECP_N3_1_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -785.633665088; Eh | |||
| 28-May-2026 | /alkene/N10 N10_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -3010.4678189; Eh | |||
| 28-May-2026 | /oxime/Substrate 3_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -479.4744568; Eh | |||
| 28-May-2026 | /HAT/N3 10_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -785.7077042; Eh | |||
| 28-May-2026 | /oxime/N5 IRC_TS3_rev | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; IRC | DEF2SVP | -1099.47799008; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N11/P N11_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -733.9199961; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N2/R N2_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -528.8909134; Eh |
Results 397621-397630 of 397867 (Search time: 0.233 seconds).
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Subject
- 12577 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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