Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983774e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198377458071e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643746e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643746238647e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888328e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088832814129e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743380e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874337959438e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004220e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004220116743e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165525e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316552519913e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098067e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098067083263e-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) |
-1.020052473929686e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929686389880e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299294e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299294315078e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558745e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455874519185e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233178e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233178431674e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619305871e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930587028993e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455675e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455674588903e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910699e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910699465942e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663549e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766354897591e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980178e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980178187490e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770250e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770249857619e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081986e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081985680956e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789624e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078962402652e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078691e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078690759587e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232880e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232880083567e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782914435e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291443570168e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384444e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384443973102e-06 |
PASS |