Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983754e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198375404158e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643741e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643740687532e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888248e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088824820524e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743479e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874347840423e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004189e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004189252543e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165632e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316563289076e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098110e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098109937872e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240422e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824042160242e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929694e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929694383485e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299276e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299275885375e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558684e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455868357447e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233178e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233178431674e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307643e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930764220588e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455772e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455771400351e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910733e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910732550588e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664308e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766430725824e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980128e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980127561320e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770508e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770507429360e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081895e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081895530847e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787997e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078799643957e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078672e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078671663751e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232916e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232916054793e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914557e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291455782621e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384279e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384278771916e-06 |
PASS |