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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/N11 N11_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -733.6761754; Eh | |||
| 28-May-2026 | /oxime/N5 4_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1100.6635732; Eh | |||
| 28-May-2026 | /HAT/N7 N7_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -840.967219; Eh | |||
| 28-May-2026 | /HAT/N1 N1_D | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -912.9783353; Eh | |||
| 28-May-2026 | /HAT/N8 N8_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -860.8379573; Eh | |||
| 28-May-2026 | /oxime/MarcusTheory_SET/N4/R N4_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -551.3604059; Eh | |||
| 28-May-2026 | /HAT/N1 MECP_N1_1_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1261.28770749; Eh | |||
| 28-May-2026 | /HAT/N6 MECP_N6_1_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -824.942319222; Eh | |||
| 28-May-2026 | /alkene/N7 N7_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -900.9131049; Eh | |||
| 28-May-2026 | /oxime/N2 N2_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1008.4360565; Eh |
Results 397251-397260 of 397867 (Search time: 0.225 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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