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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/N7 N7_red | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -492.230417; Eh | |||
| 28-May-2026 | /alkene/Substrate 6_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -408.7823158; Eh | |||
| 28-May-2026 | /HAT/N2 N2_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -528.8960817; Eh | |||
| 28-May-2026 | /HAT/N8 N8_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -511.8824906; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/Substrate/P 6_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -408.7851642; Eh | |||
| 28-May-2026 | /alkene/MarcusTheory_EnT/N12/P N12_solv-bad_b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | wB97xD | DEF2TZVPP | -641.2647033; Eh | |||
| 28-May-2026 | /oxime/N2 N2_int_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1008.4169577; Eh | |||
| 28-May-2026 | /alkene/N13 N13_TS_BS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1073.4711501; Eh | |||
| 28-May-2026 | /alkene/N10 N10_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -3010.2414598; Eh | |||
| 28-May-2026 | /alkene/N2 7_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -937.8360526; Eh |
Results 397261-397270 of 397867 (Search time: 0.273 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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