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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21-Apr-2026 | /cycle/large_basis I4 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -2520.432591; Eh | ||||
| 21-Apr-2026 | /cycle/SET/large_basis R-Br_solvent | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP; UB3LYP | GEN | -3092.7607767; Eh | ||||
| 21-Apr-2026 | /cycle/SET/large_basis R-Br_radical_anion | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | GEN | -3092.8278702; Eh | ||||
| 21-Apr-2026 | /cycle/SET R-Br_solvent | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP; UB3LYP | 6-31G* SDD GEN | -531.728924017; Eh | ||||
| 21-Apr-2026 | /cycle/SET/large_basis I4_solvent | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP; UB3LYP | GEN | -2520.234137; Eh | ||||
| 21-Apr-2026 | /cycle/SET I4_solvent | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP; UB3LYP | 6-31G* SDD GEN | -1076.68134523; Eh | ||||
| 21-Apr-2026 | /cycle/SET R-Br_nuclei | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* SDD GEN | -531.730515938; Eh | ||||
| 21-Apr-2026 | /cycle/SET/large_basis I4_nuclei | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | GEN | -2520.2358807; Eh | ||||
| 21-Apr-2026 | /cycle/SET I4_nuclei | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* SDD GEN | -1076.68311148; Eh | ||||
| 21-Apr-2026 | /cycle/SET/large_basis I5 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | GEN | -2520.2418696; Eh |
Results 395651-395660 of 397032 (Search time: 0.233 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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