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| JMCC |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 13-Jun-2026 | /MeCN SF5Staffane-TS-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | wb97xd | DEF2SVP | -1768.57379161; Eh | ||||
| 13-Jun-2026 | /MeOH SF5anion-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -896.805962585; Eh | ||||
| 13-Jun-2026 | /MeOH SF5BCP-35-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -1574.74526327; Eh | ||||
| 13-Jun-2026 | /MeOH SF5BCP-Cation-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -677.878823554; Eh | ||||
| 13-Jun-2026 | /MeOH SF5BCP-TS-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | wb97xd | DEF2SVP | -1574.68290518; Eh | ||||
| 13-Jun-2026 | /MeOH SF5Staffane-36-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -1768.63402744; Eh | ||||
| 13-Jun-2026 | /MeOH SF5Staffane-Cation-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -871.769410219; Eh | ||||
| 13-Jun-2026 | /MeOH SF5Staffane-TS-MeOH | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | wb97xd | DEF2SVP | -1768.57368038; Eh |
Results 397891-397899 of 397899 (Search time: 0.234 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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