Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983837e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198383675320e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643741e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643740687532e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888207e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088820712698e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743508e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874350727002e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004220e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004220338787e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165428e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316542860973e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098075e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098075076869e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240526e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824052651849e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929684e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929684391478e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299269e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299268557903e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558719e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455871910160e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233187e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233187535503e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307553e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930755227781e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455823e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455822914699e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910643e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910642622523e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663640e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766364001420e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980201e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980200836039e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770307e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770306701038e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081976e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081975910994e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787731e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078773109626e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078674e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078674328286e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232920e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232920495685e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915613e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291561364831e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384340e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384340056227e-06 |
PASS |