Input 11-dftbplus_ehrenfest.01-benzene.inp

Commits > Commit 3874475d54e6d4931162c1a62f5667add8f8f561 > Run foss_omp_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
y (C1) (t=400 au) 4.172860461983863e-01 4.172809400000000e-01 1.000000000000000e-04 5.106198386284344e-06 PASS
y (C2) (t=400 au) 1.362785690643748e+00 1.362777810000000e+00 1.000000000000000e-04 7.880643747792959e-06 PASS
y (C3) (t=400 au) 9.455131180888136e-01 9.455055999999999e-01 1.000000000000000e-04 7.518088813607271e-06 PASS
y (C4) (t=400 au) -4.172861028743511e-01 -4.172809800000000e-01 1.000000000000000e-04 -5.122874351115581e-06 PASS
y (C5) (t=400 au) -1.362785864004222e+00 -1.362777940000000e+00 1.000000000000000e-04 -7.924004222115144e-06 PASS
y (C6) (t=400 au) -9.455131153165643e-01 -9.455055999999999e-01 1.000000000000000e-04 -7.515316564399299e-06 PASS
z (C1) (t=400 au) 1.340363625098055e+00 1.340356350000000e+00 1.000000000000000e-04 7.275098054648765e-06 PASS
z (C2) (t=400 au) 3.126558438240427e-01 3.126510300000000e-01 1.000000000000000e-04 4.813824042659842e-06 PASS
z (C3) (t=400 au) -1.020052473929672e+00 -1.020043890000000e+00 1.000000000000000e-04 -8.583929672179025e-06 PASS
z (C4) (t=400 au) -1.325022533299284e+00 -1.325015210000000e+00 1.000000000000000e-04 -7.323299284323070e-06 PASS
z (C5) (t=400 au) -2.973146144558618e-01 -2.973097900000000e-01 1.000000000000000e-04 -4.824455861807131e-06 PASS
z (C6) (t=400 au) 1.035393735233177e+00 1.035385160000000e+00 1.000000000000000e-04 8.575233176877362e-06 PASS
y (H1) (t=400 au) 7.454913619307406e-01 7.454878900000000e-01 1.000000000000000e-04 3.471930740572837e-06 PASS
y (H2) (t=400 au) 2.434731949455810e+00 2.434725530000000e+00 1.000000000000000e-04 6.419455810036112e-06 PASS
y (H3) (t=400 au) 1.689234577910726e+00 1.689228840000000e+00 1.000000000000000e-04 5.737910726333340e-06 PASS
y (H4) (t=400 au) -7.454904847663268e-01 -7.454872700000000e-01 1.000000000000000e-04 -3.214766326808949e-06 PASS
y (H5) (t=400 au) -2.434730919980153e+00 -2.434724800000000e+00 1.000000000000000e-04 -6.119980152430315e-06 PASS
y (H6) (t=400 au) -1.689233766770206e+00 -1.689228270000000e+00 1.000000000000000e-04 -5.496770206114832e-06 PASS
z (H1) (t=400 au) 2.388644100081958e+00 2.388638060000000e+00 1.000000000000000e-04 6.040081957703336e-06 PASS
z (H2) (t=400 au) 5.525290040788721e-01 5.525258600000000e-01 1.000000000000000e-04 3.144078872030498e-06 PASS
z (H3) (t=400 au) -1.828441781078655e+00 -1.828435580000000e+00 1.000000000000000e-04 -6.201078655010406e-06 PASS
z (H4) (t=400 au) -2.373301794232875e+00 -2.373296060000000e+00 1.000000000000000e-04 -5.734232875198586e-06 PASS
z (H5) (t=400 au) -5.371868782914325e-01 -5.371839899999999e-01 1.000000000000000e-04 -2.888291432578960e-06 PASS
z (H6) (t=400 au) 1.843783870384422e+00 1.843777430000000e+00 1.000000000000000e-04 6.440384422434775e-06 PASS
Compare to other inputs