Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983712e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198371185311e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643774e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643773772178e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888231e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088823155189e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743680e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874367935459e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004243e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004242765292e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165387e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316538753147e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098071e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098071080066e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240439e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824043936599e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929715e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929715477723e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299283e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299282990803e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558362e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455836216490e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233182e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233181762343e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307455e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930745457819e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455820e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455820250164e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910769e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910769409993e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663704e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766370329691e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980126e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980125784963e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770249e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770249191485e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081994e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081994562740e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789187e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078918659865e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078595e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078595280407e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232892e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232892518065e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916541e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291654179476e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384444e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384443751057e-06 |
PASS |