Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983862e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198386228833e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643730e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643730029391e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888310e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088831037772e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743615e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874361496166e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004215e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004214787672e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165435e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316543527106e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098066e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098065750996e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240370e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824036997705e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929686e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929686167835e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299292e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299292316676e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558431e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455843099873e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233190e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233189977993e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307536e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930753562447e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455722e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455721662359e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910707e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910706793414e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663556e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766355563725e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980206e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980206165110e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770202e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770202340073e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081929e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081928837537e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787676e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078767558511e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078598e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078598166987e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232900e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232900511671e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915481e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291548153177e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384440e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384439976299e-06 |
PASS |