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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2026 | /oxime/N2 N2_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -1008.3861871; Eh | |||
| 28-May-2026 | /alkene/N4 N4_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -551.2805047; Eh | |||
| 28-May-2026 | /HAT/N3 N3_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -436.6454938; Eh | |||
 | 9-Dec-2025 | ald | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -231.0618385; Eh | |||
 | 9-Dec-2025 | 1b | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -424.7795838; Eh | |||
 | 9-Dec-2025 | 15_iso_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3552.6919172; Eh | |||
 | 9-Dec-2025 | TS_15_16 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3552.6581886; Eh | |||
 | 9-Dec-2025 | 16_iso_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3552.7478127; Eh | |||
 | 9-Dec-2025 | 14_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3127.9145131; Eh | |||
 | 9-Dec-2025 | 15_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3552.6871115; Eh |
Results 397271-397280 of 397867 (Search time: 0.226 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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