Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983760e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198376014781e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643752e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643751789762e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888219e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088821933944e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743581e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874358054474e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004231e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004231441018e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165314e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316531425675e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098102e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098101944266e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240598e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824059812788e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929730e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929730354711e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299290e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299290318275e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558440e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455843932540e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233168e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233167773533e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306274e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930627330089e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455762e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455762074477e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910786e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910786063338e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663868e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766386760992e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980144e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980143992620e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770233e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770232982229e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081986e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081986125045e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040788096e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078809524942e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078598e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078597500853e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232871e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232870757694e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914910e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291491087713e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384420e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384419548195e-06 |
PASS |