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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28-Jan-2026 | B16 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J | -691.96025713142512; Eh | ||||
| 28-Jan-2026 | B18 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J | -675.52363324275336; Eh | ||||
| 28-Jan-2026 | B2 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J | -1001.02701409087751; Eh | ||||
| 12-Jun-2025 | /Microsolvation Furanylfentanyl_Nprot_H2O_4 | Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization; Geometry optimization Minimum; Single point | DFT | def2-TZVPP; def2/J | -1496.02094074455954; -1496.04456676373138; -1487.70676894339977; Eh; Eh; Eh | ||||
| 12-Jun-2025 | /Microsolvation Furanylfentanyl_Nprot_H2O_5 | Ieritano, Christian | Orca; 6.0.1; RELEASE | Geometry optimization; Geometry optimization | DFT | def2-TZVPP; def2/J | -1572.45943983492180; -1572.48942237535516; Eh; Eh | ||||
| 28-Jan-2026 | SP_A24 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1215.87079901693505; Eh | ||||
| 28-Jan-2026 | SP_A4 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -878.65449770334033; Eh | ||||
| 28-Jan-2026 | SP_A3 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -878.65479614973265; Eh | ||||
| 28-Jan-2026 | SP_A5 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -616.71084962892633; Eh | ||||
| 28-Jan-2026 | SP_A6 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -656.04678155240993; 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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