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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jul-2026 | /Pesticides and Pharmaceuticals/CCSDT Tau Fluvalinate | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -2089.68002334470111; Eh | |||
 | 3-Jul-2026 | /Pesticides and Pharmaceuticals/CCSDT Lufenuron | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -2696.65164538226873; Eh | |||
 | 3-Jul-2026 | /Pesticides and Pharmaceuticals/CCSDT Fluoxetine | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1082.67904867404741; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 10 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVP/C | -3403.70829756752937; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 11 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVP/C | -2730.98673601229166; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 9 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVP/C | -2618.26971268898433; Eh | |||
 | 3-Jul-2026 | /PFP 8:2 PAP (Deprotonated) | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Geometry optimization; Single point Minimum; Single point | DFT | def2-TZVPPD; def2/J | -2723.88838679327046; -2723.89584910178610; -2713.45077456456238; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFP 6:2 PAP (Deprotonated) | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Geometry optimization; Single point Minimum; Single point | DFT | def2-TZVPPD; def2/J | -2248.29613956752246; -2248.30303054938213; -2239.76911777429314; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFP Cl-PFOPA | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Geometry optimization; Single point Minimum; Single point | DFT | def2-TZVPPD; def2/J | -2930.33225021900853; -2930.33843470520787; -2920.43219127014572; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /FT 10:2 FTS | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.0; RELEASE | Geometry optimization; Single point Minimum; Single point | DFT | def2-TZVPPD; def2/J | -3180.30565127469845; -3180.36362131116903; -3168.29204077106351; Eh; Eh; Eh |
Results 403141-403150 of 403438 (Search time: 0.23 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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