Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983699e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198369908554e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643779e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643779323293e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888099e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088809943535e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743669e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874366880747e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004225e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004224779679e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165371e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316537198835e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098061e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098060866014e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240425e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824042493309e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929689e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929689498504e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299283e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299282546714e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558617e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455861696109e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233189e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233189311859e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307177e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930717702243e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455801e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455801154328e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910719e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910719449957e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663234e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766323367257e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980213e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980212826448e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770277e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770277169105e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081986e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081986125045e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040788267e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078826622376e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078620e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078620149403e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232887e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232887188995e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914535e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291453562175e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384392e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384392014664e-06 |
PASS |