Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983907e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198390725236e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643767e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643767110840e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888139e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088813940338e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743357e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874335627969e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004233e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004232995330e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165705e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316570505526e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098057e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098056869211e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240546e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824054650251e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929682e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929682393077e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299278e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299277661732e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558323e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455832330710e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233172e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233172436469e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306465e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930646425925e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455767e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455766959459e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910796e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910796055345e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663271e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766327030993e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980184e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980183516560e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770252e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770251856020e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081892e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081891978133e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040786897e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078689620855e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078556e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078555534423e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232874e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232873866318e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782916333e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291633307283e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384348e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384347605743e-06 |
PASS |