Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983773e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198377347049e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643770e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643769553330e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888136e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088813607271e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743749e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874374874353e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004224e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004223669456e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165620e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316562067831e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098074e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098074188691e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240368e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824036831171e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929687e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929686833969e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299301e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299300532327e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558494e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455849372633e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233199e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233198859777e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619308443e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930844267668e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455904e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455904183025e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910800e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910799608059e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664023e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766402304114e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980156e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980155538940e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770253e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770252522154e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081958e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081958591514e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787783e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078778216652e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078549e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078549095129e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232935e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232934706540e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915923e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291592340053e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384463e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384463290982e-06 |
PASS |