Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983661e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198366133796e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643737e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643737134818e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888204e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088820490654e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743512e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874351171092e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004217e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004217452207e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165369e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316536976790e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098111e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098110604006e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240314e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824031391079e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929698e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929698380288e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299279e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299278771955e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558572e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455857199705e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233183e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233183538700e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307347e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930734688655e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455751e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455750528158e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910727e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910726555384e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663461e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766346015807e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980142e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980141772174e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770253e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770253410332e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081929e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081929281627e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787919e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078791872396e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078683e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078683210071e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232882e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232882304013e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915838e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291583902358e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384370e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384369588159e-06 |
PASS |