Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983753e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198375293136e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643743e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643742907978e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888328e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088832814129e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743546e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874354557272e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004234e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004234327597e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165376e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316537642924e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098096e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098095949062e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240394e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824039384684e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929700e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929700156645e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299270e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299269668126e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558858e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455885732437e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233190e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233190200038e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619308234e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930823395475e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455720e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455719441913e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910647e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910646841371e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664043e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766404302516e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980082e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980081376042e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770213e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770213220259e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081931e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081930613894e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789197e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078919659066e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078691e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078691425721e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232867e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232867204980e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915736e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291573688306e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384438e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384438199942e-06 |
PASS |