Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983489e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198348925339e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643761e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643761115635e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888389e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088838920356e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743470e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874346952244e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004210e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004209902691e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165508e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316550854578e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098072e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098071746200e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240531e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824053095939e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929698e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929698158244e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299269e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299269001993e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558514e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455851371034e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233198e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233198415688e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307288e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930728804473e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455764e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455763406745e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910656e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910655723155e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664429e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766442827255e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980141e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980140439907e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770275e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770274726615e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081939e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081939051589e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786827e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078682626450e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078711e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078710743602e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232909e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232908949366e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916821e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291682157096e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384358e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384358263884e-06 |
PASS |