Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
Name |
Value |
Reference |
Precision |
Difference |
Status |
y (C1) (t=400 au) |
4.172860461983747e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198374738025e-06 |
PASS |
y (C2) (t=400 au) |
1.362785690643762e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643762225858e-06 |
PASS |
y (C3) (t=400 au) |
9.455131180888144e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088814495449e-06 |
PASS |
y (C4) (t=400 au) |
-4.172861028743574e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874357332829e-06 |
PASS |
y (C5) (t=400 au) |
-1.362785864004224e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004223669456e-06 |
PASS |
y (C6) (t=400 au) |
-9.455131153165511e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316551187645e-06 |
PASS |
z (C1) (t=400 au) |
1.340363625098083e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098083292519e-06 |
PASS |
z (C2) (t=400 au) |
3.126558438240649e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824064919814e-06 |
PASS |
z (C3) (t=400 au) |
-1.020052473929707e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929707262072e-06 |
PASS |
z (C4) (t=400 au) |
-1.325022533299298e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299298311881e-06 |
PASS |
z (C5) (t=400 au) |
-2.973146144558411e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455841101472e-06 |
PASS |
z (C6) (t=400 au) |
1.035393735233183e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233182650521e-06 |
PASS |
y (H1) (t=400 au) |
7.454913619307509e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930750897911e-06 |
PASS |
y (H2) (t=400 au) |
2.434731949455778e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455778061689e-06 |
PASS |
y (H3) (t=400 au) |
1.689234577910808e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910808489843e-06 |
PASS |
y (H4) (t=400 au) |
-7.454904847663893e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766389314505e-06 |
PASS |
y (H5) (t=400 au) |
-2.434730919980157e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980156427118e-06 |
PASS |
y (H6) (t=400 au) |
-1.689233766770271e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770271395945e-06 |
PASS |
z (H1) (t=400 au) |
2.388644100081886e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081886204973e-06 |
PASS |
z (H2) (t=400 au) |
5.525290040787192e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078719152787e-06 |
PASS |
z (H3) (t=400 au) |
-1.828441781078597e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078597056764e-06 |
PASS |
z (H4) (t=400 au) |
-2.373301794232842e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232841891895e-06 |
PASS |
z (H5) (t=400 au) |
-5.371868782915928e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291592895165e-06 |
PASS |
z (H6) (t=400 au) |
1.843783870384440e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384439532210e-06 |
PASS |