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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 I2 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1053.08682069; Eh | ||||
| 21-Apr-2026 | /cycle I7 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1608.57991131; Eh | ||||
| 21-Apr-2026 | /cycle I1 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -782.499465353; Eh | ||||
| 21-Apr-2026 | /cycle LSN | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1608.56586092; Eh | ||||
| 21-Apr-2026 | /cycle I4 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1076.87243702; Eh | ||||
| 21-Apr-2026 | /cycle XAT | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | UB3LYP | GEN | -1608.49582610; Eh | ||||
| 21-Apr-2026 | /cycle DP | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1361.50160982; Eh | ||||
| 21-Apr-2026 | /cycle SN | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1608.55239786; Eh | ||||
| 21-Apr-2026 | /cycle I6 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GEN | -1090.28616897; Eh | ||||
| 21-Apr-2026 | /cycle/large_basis CC | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -5613.1277484; Eh |
Results 395691-395700 of 397032 (Search time: 0.268 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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