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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | TSF_SP_dmf | Limburg, Bart; Duran, Jordi; Companyó, Xavier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ | -1377.0595022; Eh | |||
 | 10-Sep-2025 | TSA_SP_dmf | Limburg, Bart; Duran, Jordi; Companyó, Xavier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ | -1021.8878335; Eh | |||
 | 10-Sep-2025 | TSC_SP_dmf | Limburg, Bart; Duran, Jordi; Companyó, Xavier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ | -915.032086; Eh | |||
 | 10-Sep-2025 | TMAF_SP_dmf | Limburg, Bart; Duran, Jordi; Companyó, Xavier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ | -314.4000138; Eh | |||
 | 10-Sep-2025 | TMA+_SP_dmf | Limburg, Bart; Duran, Jordi; Companyó, Xavier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ | -214.3645015; Eh | |||
 | 20-Feb-2026 | /Catalytic_turnover/Deprotonation_at_C3/Gas phase B-neoallocimene | Le Roch, Mikaël; Tortajada Navarro, Andreu | Orca; 6.1.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -1309.37499509250665; Eh | |||
 | 20-Feb-2026 | /Catalytic_turnover/Deprotonation_at_C5 CTS-neoallocimene | Le Roch, Mikaël; Tortajada Navarro, Andreu | Orca; 6.1.0; RELEASE | Geometry optimization TS | DFT | def2-tzvp | -1309.33400347914016; Eh | |||
 | 20-Feb-2026 | /Catalytic_turnover/Deprotonation_at_C7 E-neoallocimene | Le Roch, Mikaël; Tortajada Navarro, Andreu | Orca; 6.1.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -1309.39034515405638; Eh | |||
 | 20-Feb-2026 | /Catalytic_turnover/Deprotonation_at_C7 F-neoallocimene | Le Roch, Mikaël; Tortajada Navarro, Andreu | Orca; 6.1.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -1309.38161092207133; Eh | |||
 | 20-Feb-2026 | /Catalytic_turnover/Deprotonation_at_C7 ETS-neoallocimene | Le Roch, Mikaël; Tortajada Navarro, Andreu | Orca; 6.1.0; RELEASE | Geometry optimization TS | DFT | def2-TZVP | -1309.35194540414523; Eh |
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- 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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