Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983706e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198370574688e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643774e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643773772178e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888159e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088815938739e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743622e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874362162300e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004221e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004220560832e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165428e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316542860973e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098075e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098075076869e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240387e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824038663039e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929703e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929703043225e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299285e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299284989204e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558486e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455848595477e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233191e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233190866172e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306650e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930664966649e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455737e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455736761392e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910704e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910703906834e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847662499e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766249870493e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980154e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980153762583e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770349e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770349111557e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081944e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081943936570e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789148e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078914774084e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078666e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078665668547e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232961e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232960907804e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782913777e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291377733943e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384315e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384314521097e-06 |
PASS |