Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983551e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198355142588e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643744e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643743796156e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888444e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088844471471e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743619e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874361884744e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004223e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004223447412e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165439e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316543971196e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098064e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098063752594e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240679e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824067917416e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929697e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929696825976e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299288e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299288319873e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558436e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455843543962e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233161e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233160668105e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307907e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930790643896e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455760e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455759409942e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910731e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910730996276e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663624e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766362336086e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980147e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980147101245e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770165e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770164814535e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081874e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081874214565e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787901e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078790096039e-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) |
-2.373301794232875e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232874754497e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914692e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291469216320e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384542e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384542116817e-06 |
PASS |