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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 9-Jun-2026 | /high-field_ESIneg Vanillin_C1 | Haack, Alexander; Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; def2/J | -534.82277229452598; Eh | |||
| 13-Jun-2026 | /H2O SF5Staffane-Cation-H2O | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd; nosymm | DEF2SVP | -871.770913757; Eh | ||||
| 13-Jun-2026 | /MeCN SF5Staffane-Cation-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -871.769630636; Eh | ||||
| 13-Jun-2026 | /H2O SF5Staffane-36-H2O | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd; nosymm | DEF2SVP | -1768.63428896; Eh | ||||
| 13-Jun-2026 | /MeCN SF5Staffane-36-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -1768.63406552; Eh | ||||
| 13-Jun-2026 | /MeCN SF5BCP-Cation-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -677.879045572; Eh | ||||
| 13-Jun-2026 | /H2O SF5Staffane-TS-H2O | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | wb97xd | DEF2SVP | -1768.57476501; Eh | ||||
| 13-Jun-2026 | /MeCN SF5BCP-35-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -1574.74529952; Eh | ||||
| 13-Jun-2026 | /MeCN SF5BCP-TS-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | wb97xd | DEF2SVP | -1574.68305839; Eh | ||||
| 13-Jun-2026 | /MeCN SF5anion-MeCN | Vu, Tyson | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | wb97xd | DEF2SVP | -896.806202042; Eh |
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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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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