Browsing by Author Hopkins, Scott
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 3-Jul-2026 | /FT 4:2 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 | -1753.57145264098176; -1753.59536101114486; -1747.26107859809485; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /FT 6:2 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 | -2229.17987870561819; -2229.18750946669388; -2220.94175640797948; Eh; Eh; Eh | |||
 | 3-Jul-2026 | /FT 8:2 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 | -2704.77088332263384; -2704.77947215943141; -2694.62228384153241; Eh; Eh; 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 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 2 | 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 | -1881.98193321886583; Eh | |||
 | 3-Jul-2026 | /NTA/CCSDT Compound 3 | 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 | -2193.73769251864587; 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 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 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 | /NTA/CCSDT Compound 7 | 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 | -2567.28285769729519; Eh | |||
 | 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 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 | /NTA/DFT_OptFreq Compound 1 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | b3lyp; nosymm | 6-311+G(D,P) | -1889.15450500; Eh | |||
 | 3-Jul-2026 | /NTA/DFT_OptFreq Compound 10 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | b3lyp; nosymm | 6-311+G(D,P) | -3417.58803395; Eh | |||
 | 3-Jul-2026 | /NTA/DFT_OptFreq Compound 11 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | b3lyp; nosymm | 6-311+G(D,P) | -2742.06543949; Eh | |||
 | 3-Jul-2026 | /NTA/DFT_OptFreq Compound 2 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | b3lyp; nosymm | 6-311+G(D,P) | -1889.15139058; Eh | |||
 | 3-Jul-2026 | /NTA/DFT_OptFreq Compound 3 | Armentrout, Peter; Ieritano, Christian; Dodds, James; Hopkins, Scott; Baker, Erin; Fry, Allison | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | b3lyp; nosymm | 6-311+G(D,P) | -2202.26795969; Eh |