Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983851e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198385063099e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643758e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643757784966e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888182e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088818270208e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743544e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874354390738e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004209e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004209014512e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165601e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316560180452e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098097e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098097059285e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240658e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824065807992e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929713e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929712813188e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299288e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299287875784e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558535e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455853480458e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233183e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233182872566e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306822e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930682175106e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455802e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455801598417e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910736e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910735659213e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664493e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766449266548e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980091e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980091146004e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770314e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770313584420e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081954e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081954150622e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787597e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078759675928e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078622e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078622147804e-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) |
-5.371868782916344e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291634417506e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384414e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384413997080e-06 |
PASS |