Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983837e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198383730831e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643767e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643767332884e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888100e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088810054557e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743475e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874347507356e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004229e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004229220571e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165661e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316566175656e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098058e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098057535345e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240655e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824065530437e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929683e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929683503300e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299272e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299272110617e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558507e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455850649390e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233175e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233174878960e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307816e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930781540067e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455807e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455806927488e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910709e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910709457950e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663888e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766388759394e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980086e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980086261023e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770286e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770286050889e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081974e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081974578726e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786891e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078689065744e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078622e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078621703715e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232881e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232880971746e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916271e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291627201056e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384350e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384350048234e-06 |
PASS |