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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/N2/P N2_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -528.9839573; Eh | |||
| 28-May-2026 | /HAT/N1 2_S_nb | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1261.3608826; Eh | |||
| 28-May-2026 | /alkene/N3 N3_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -845.5418648; Eh | |||
| 28-May-2026 | /alkene/N9 N9_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -773.9669078; Eh | |||
| 28-May-2026 | /HAT/N3 N3_TS2_BS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -785.6414474; Eh | |||
| 28-May-2026 | /alkene/N2 N2_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -528.8970441; Eh | |||
| 28-May-2026 | /HAT/N3 N3_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -785.6015563; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N7/R N7_solv-mal_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -492.0568652; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N3/R N3_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -436.6358122; Eh | |||
| 28-May-2026 | /alkene/N11 N11_TS_BS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1142.6094451; Eh |
Results 397631-397640 of 397867 (Search time: 0.267 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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