Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
Name |
Value |
Reference |
Precision |
Difference |
Status |
y (C1) (t=400 au) |
4.172860461983710e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198371018777e-06 |
PASS |
y (C2) (t=400 au) |
1.362785690643749e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643748903182e-06 |
PASS |
y (C3) (t=400 au) |
9.455131180888453e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088845359649e-06 |
PASS |
y (C4) (t=400 au) |
-4.172861028743500e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874349949846e-06 |
PASS |
y (C5) (t=400 au) |
-1.362785864004225e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004224557635e-06 |
PASS |
y (C6) (t=400 au) |
-9.455131153165708e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316570838593e-06 |
PASS |
z (C1) (t=400 au) |
1.340363625098083e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098082626386e-06 |
PASS |
z (C2) (t=400 au) |
3.126558438240839e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824083904628e-06 |
PASS |
z (C3) (t=400 au) |
-1.020052473929704e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929703931403e-06 |
PASS |
z (C4) (t=400 au) |
-1.325022533299299e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299298755970e-06 |
PASS |
z (C5) (t=400 au) |
-2.973146144558773e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455877239231e-06 |
PASS |
z (C6) (t=400 au) |
1.035393735233189e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233189311859e-06 |
PASS |
y (H1) (t=400 au) |
7.454913619307955e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930795417855e-06 |
PASS |
y (H2) (t=400 au) |
2.434731949455752e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455752304515e-06 |
PASS |
y (H3) (t=400 au) |
1.689234577910780e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910780290179e-06 |
PASS |
y (H4) (t=400 au) |
-7.454904847663696e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766369552535e-06 |
PASS |
y (H5) (t=400 au) |
-2.434730919980197e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980196395147e-06 |
PASS |
y (H6) (t=400 au) |
-1.689233766770230e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770229651560e-06 |
PASS |
z (H1) (t=400 au) |
2.388644100081982e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081981684153e-06 |
PASS |
z (H2) (t=400 au) |
5.525290040787577e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078757677526e-06 |
PASS |
z (H3) (t=400 au) |
-1.828441781078642e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078642131819e-06 |
PASS |
z (H4) (t=400 au) |
-2.373301794232923e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232922716131e-06 |
PASS |
z (H5) (t=400 au) |
-5.371868782915665e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291566582879e-06 |
PASS |
z (H6) (t=400 au) |
1.843783870384415e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384414663214e-06 |
PASS |