Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit e7a2691383642ecf56f17c5ca9d2debd1d27e53e >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983867e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198386728433e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643743e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643742907978e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888301e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088830149594e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743556e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874355556473e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004239e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004238546445e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165374e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316537420880e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098072e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098071968245e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240583e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824058258476e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929702e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929702377091e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299285e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299284545115e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558511e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455851093479e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233184e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233183760744e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307613e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930761222985e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455834e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455833572840e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910739e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910738767837e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663761e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766376102851e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980243e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980242580425e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770273e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770273394347e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081954e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081954150622e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040786961e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078696060149e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078673e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078672773974e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232893e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232892962154e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782914913e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291491309758e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384480e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384480166372e-06 | PASS |