Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983646e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198364579484e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643745e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643744684335e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888222e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088822267011e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743505e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874350449447e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004223e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004223225367e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165252e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316525208426e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098084e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098083958653e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240573e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824057314786e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929692e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929691940995e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299280e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299279882178e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558683e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455868301936e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233188e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233187757547e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306875e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930687504177e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455859e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455858885925e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910714e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910714120886e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664607e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766460701846e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980129e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980129337677e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770330e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770330015721e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081957e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081957259247e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786829e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078682848495e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078660e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078659451298e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232880e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232880527657e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915631e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291563141188e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384409e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384408668010e-06 |
PASS |