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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/N12 N12_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1050.1580669; Eh | |||
| 28-May-2026 | /alkene/N11 N11_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1142.6697725; Eh | |||
| 28-May-2026 | /alkene/N13 N13_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1073.5316182; Eh | |||
| 28-May-2026 | /alkene/N6 N6_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -884.9495349; Eh | |||
| 28-May-2026 | /alkene/N12 N12_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1050.0495293; Eh | |||
| 28-May-2026 | /alkene/N12 N12_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -641.3833174; Eh | |||
| 28-May-2026 | /alkene/N11 N11_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -733.9026066; Eh | |||
| 28-May-2026 | /alkene/N6 N6_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -476.1788235; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N4/P N4_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -551.279029; Eh | |||
| 28-May-2026 | /HAT/N1 MECP_N1_1_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1261.28529919; Eh |
Results 397221-397230 of 397867 (Search time: 0.224 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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