Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983714e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198371407356e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643749e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643749125227e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888200e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088820046565e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743545e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874354446250e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004237e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004236992133e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165377e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316537753947e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098093e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098093062482e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240598e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824059757277e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929688e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929688388281e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299281e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299281214446e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558750e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455874963274e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233160e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233160001972e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306474e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930647314103e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455803e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455802930685e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910802e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910801828505e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663690e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766368997424e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980087e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980087149202e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770179e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770178581301e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081964e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081964364674e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787926e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078792538529e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078636e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078636358659e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232890e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232890297619e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914568e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291456892844e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384442e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384441974700e-06 |
PASS |