Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983814e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198381399363e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643725e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643725366454e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888403e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088840363646e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743632e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874363217012e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004205e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004205017710e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165514e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316551409690e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098093e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098093284527e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240449e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824044880288e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929692e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929692163039e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299275e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299274553108e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558588e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455858809529e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233200e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233199747956e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307740e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930773990550e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455738e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455737649571e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910692e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910692360515e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847662323e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766232217947e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980116e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980116015000e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770474e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770474344714e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081900e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081900415828e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786711e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078671080131e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078696e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078696088658e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232927e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232927157024e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915372e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291537272991e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384246e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384246131359e-06 |
PASS |