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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28-Jan-2026 | E8 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1137.89038262551389; Eh | ||||
| 28-Jan-2026 | E7 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1139.14996949233978; Eh | ||||
| 28-Jan-2026 | E9 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1153.99243655831992; Eh | ||||
| 28-Jan-2026 | F0 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1061.70151056712871; Eh | ||||
| 28-Jan-2026 | F1 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1101.05601251017401; Eh | ||||
| 24-Jun-2025 | /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrelaxedscan_7 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1975.86724623; Eh | ||||
| 24-Jun-2025 | /bis-PEtAm2Ph2 bis-PEtAm2Ph2_C2_2_PPrelaxedscan_4 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1965.23529741; Eh | ||||
| 28-Jan-2026 | G11 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1136.97758289256876; Eh | ||||
| 28-Jan-2026 | G10 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1101.06191277172911; Eh | ||||
| 24-Jun-2025 | /bis-PEtAm2Ph2iPr4 bis-PEtAm2Ph2iPr4_PPrelaxedguess_11 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Minimum | - | - | -2896.86970693; 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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