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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2026 | /HAT/N3 MECP_N3_1_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -785.632008858; Eh | |||
| 28-May-2026 | /HAT/N6 N6_TS2_BS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -824.9527443; Eh | |||
| 28-May-2026 | /alkene/N2 N2_D | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -529.1304885; Eh | |||
| 28-May-2026 | /alkene/N3 N3_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -845.5305693; Eh | |||
| 28-May-2026 | /HAT/N2 N2_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -877.8539223; Eh | |||
| 28-May-2026 | /oxime/N5 TS3 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1100.6348164; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N10/P N10_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -3010.3557146; Eh | |||
| 28-May-2026 | /alkene/N13 N13_int_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1073.4757099; Eh | |||
| 28-May-2026 | /alkene/N10 N10_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -3419.1277454; Eh | |||
| 28-May-2026 | /alkene/N4 N4_int_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -960.1659079; Eh |
Results 397641-397650 of 397867 (Search time: 0.258 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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