Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983631e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198363136194e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643758e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643757562922e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888239e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088823932345e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743571e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874357110785e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004226e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004225667858e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165498e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316549855378e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098104e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098104164712e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240305e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824030502900e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929691e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929691274861e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299266e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299266115413e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558540e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455853980059e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233170e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233170216023e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307874e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930787313227e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455791e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455790940276e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910778e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910777625643e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663413e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766341241848e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980124e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980123564517e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770271e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770271395945e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081926e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081925728913e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787274e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078727368438e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078690e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078689871409e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232899e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232898735314e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915206e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291520619646e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384395e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384395123289e-06 |
PASS |