Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983569e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198356918945e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643751e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643751123628e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888503e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088850355653e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743723e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874372265329e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004227e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004227000125e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165347e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316534756344e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098079e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098079517761e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240616e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824061644656e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929695e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929695271664e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299272e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299271888573e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558560e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455855978460e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233176e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233175989183e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307512e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930751119956e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455819e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455819361986e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910740e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910739878060e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663656e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766365555732e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980176e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980175522954e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770283e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770282498176e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081955e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081955482890e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786591e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078659089722e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078612e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078612155797e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232907e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232907173009e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915727e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291572800128e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384363e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384362926821e-06 |
PASS |