Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983574e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198357418545e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643755e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643754676342e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888330e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088833036174e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743506e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874350615980e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004237e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004236770088e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165449e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316544970396e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098097e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098097281330e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240526e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824052596338e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929715e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929714811589e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299273e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299272776751e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558653e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455865248822e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233176e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233176433272e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307539e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930753895514e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455781e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455780726224e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910766e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910765857279e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663083e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766308268224e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980129e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980128449498e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770262e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770262070072e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081993e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081993230473e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787413e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078741246226e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078648e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078647460889e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232913e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232913390258e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914356e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291435687584e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384375e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384375361319e-06 |
PASS |