Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983688e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198368798331e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643771e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643771107643e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888433e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088843361248e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743580e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874357998963e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004224e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004224113546e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165578e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316557848983e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098095e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098094616794e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240334e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824033389480e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929688e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929688388281e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299283e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299283212847e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558587e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455858698506e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233169e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233169549890e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307034e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930703380366e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455748e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455747863623e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910786e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910786285383e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664676e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766467585228e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980228e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980227925481e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770300e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770300261744e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081985e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081984792778e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787953e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078795314087e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078655e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078654788361e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232889e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232888965352e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914316e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291431690782e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384401e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384400896448e-06 |
PASS |