Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983546e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198354587477e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643745e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643745350469e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888371e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088837143999e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743345e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874334517746e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004236e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004236325999e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165339e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316533979188e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098087e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098086623188e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240565e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824056537630e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929680e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929679728541e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299271e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299270778350e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558697e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455869634203e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233174e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233173768737e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307512e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930751119956e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455771e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455770956262e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910744e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910743874863e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664402e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766440162720e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980149e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980148433513e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770272e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770271840035e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081961e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081960811960e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787869e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078786876392e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078674e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078673440108e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232854e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232854326393e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916310e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291631086837e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384252e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384251682474e-06 |
PASS |