Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983721e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198372129001e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643751e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643750901584e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888245e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088824598479e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743386e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874338570060e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004227e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004227444215e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165581e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316558182050e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098067e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098066639174e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240525e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824052540827e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929709e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929708594340e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299285e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299284767160e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558166e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455816565543e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233166e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233165997176e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307754e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930775322818e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455829e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455828687859e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910743e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910743208730e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663987e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766398640378e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980197e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980197283326e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770288e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770287827246e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081937e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081936831143e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787482e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078748129608e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078616e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078615930555e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232901e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232900955760e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914466e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291446678792e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384357e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384356931617e-06 |
PASS |