Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983922e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198392224037e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643752e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643752233851e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888104e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088810498647e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743434e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874343399531e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004243e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004243431426e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165540e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316554074225e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098060e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098060421925e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240651e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824065141858e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929711e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929711480920e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299308e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299308081843e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558446e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455844598674e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233204e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233204188848e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307357e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930735687856e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455831e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455830908305e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910782e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910782066535e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664379e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766437831251e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980130e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980130225855e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770203e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770202562118e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081946e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081945712927e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787352e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078735139999e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078601e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078600831522e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232829e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232829457397e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915507e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291550706690e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384450e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384450412395e-06 |
PASS |