Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983637e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198363746817e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643756e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643756230654e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888270e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088827040970e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743259e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874325913518e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004205e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004205239754e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165742e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316574280284e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098083e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098083514564e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240481e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824048099935e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929692e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929691718950e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299268e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299267891770e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558562e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455856144994e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233182e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233181762343e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306022e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930602128026e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455818e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455817585629e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910732e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910732106499e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664368e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766436721028e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980155e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980154650762e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770358e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770357549252e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081970e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081970137834e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040788482e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078848160703e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078638e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078638357060e-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) |
-5.371868782917140e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291714020497e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384324e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384324069015e-06 |
PASS |