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Collection hits:
| Collection Name |
|---|
| ACIE_Cobalt_Enyne |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2026 | /alkene/N9 N9_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -773.8390764; Eh | |||
| 28-May-2026 | /alkene/N13 N13_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -664.537458; Eh | |||
| 28-May-2026 | /oxime/N2 N2_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -528.8970401; Eh | |||
| 28-May-2026 | /HAT/N6 N6_TS1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -824.9129458; Eh | |||
| 28-May-2026 | /HAT/N3 N3_D | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | wB97xD; PBE1PBE; M062X | DEF2SVP DEF2TZVPP | -437.331607; Eh | |||
 | 9-Dec-2025 | 18_iso_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD; UM06L; UM06; UPBE1PBE | DEF2SVP DEF2TZVPP | -3321.6503693; Eh | |||
 | 9-Dec-2025 | 18_iso_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3321.6430473; Eh | |||
 | 9-Dec-2025 | 18_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD; UM06L; UM06; UPBE1PBE | DEF2SVP DEF2TZVPP | -3321.6527016; Eh | |||
 | 9-Dec-2025 | 18_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD; RM06L; RM06; RPBE1PBE | DEF2SVP DEF2TZVPP | -3321.6437404; Eh |
Results 397651-397660 of 397867 (Search time: 0.233 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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