Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983841e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198384063898e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643765e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643765334483e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888190e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088819047364e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743633e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874363272523e-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) |
-9.455131153165748e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316574835396e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098069e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098068859620e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240576e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824057592342e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929681e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929681504898e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299292e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299292316676e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558483e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455848317921e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233188e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233187979592e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306348e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930634768583e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455828e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455827799680e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910641e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910640846167e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663963e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766396308910e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980034e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980033414407e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770248e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770247859217e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100082014e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040082013658576e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786632e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078663197547e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078676e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078675660554e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232888e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232888521262e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916708e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291670832821e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384416e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384415773437e-06 |
PASS |