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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jul-2026 | /NTA/CCSDT Compound 8 | 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 | -2642.19526927438437; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 5 | 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 | -2217.72414310995146; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 1 | 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 | -1881.98741761275323; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 4 | 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 | -1980.88631255246628; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 6 | 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 | -2454.56417932549994; Eh | |||
 | 3-Jul-2026 | /PFCA 9ClPFNA (Decarboxylated) | 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 | -2362.54358534131279; -2362.54754145058769; -2354.21141332702746; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFCA diPFHxA (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 | -1329.00512752572649; -1329.02353997391583; -1323.39156099024831; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFCA PFTeA (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 | -3379.85131881567395; -3379.86407514649682; -3366.16481380127516; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFCA PFDoA (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 | -2904.25947231284908; -2904.27186062589635; -2892.48379505218963; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /PFCA PFTeA (Decarboxylated) | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Orca; 6.1.1; RELEASE | Geometry optimization; Geometry optimization Minimum; Single point | DFT | def2-TZVPPD; def2/J | -3191.22634227376102; -3191.23246826423110; -3178.40260510222924; Eh; Eh; Eh |
Results 402871-402880 of 403438 (Search time: 0.228 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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