Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983847e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198384730032e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643738e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643738245041e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888481e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088848135207e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743515e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874351504159e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004230e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004229664661e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165490e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316549078221e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098101e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098101278132e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240606e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824060645455e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929711e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929711258875e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299272e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299272332662e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558659e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455865914956e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233180e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233180430075e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307716e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930771548060e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455775e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455774508975e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910777e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910777181554e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664874e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766487347198e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980165e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980164864813e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770374e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770373536464e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081923e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081923508467e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040788405e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078840500164e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078657e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078656786763e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232920e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232920051596e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915822e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291582237024e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384278e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384277661693e-06 |
PASS |