Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983841e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198384063898e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643734e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643733804149e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888310e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088831037772e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743636e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874363550078e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004227e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004227444215e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165247e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316524764337e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098071e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098071524155e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240427e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824042715353e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929703e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929702821180e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299285e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299284767160e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558717e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455871688116e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233186e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233186203235e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306616e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930661524958e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455695e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455695017007e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910746e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910746095309e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663595e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766359449506e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980181e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980181296114e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770235e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770235202675e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081978e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081978131440e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040789066e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078906558434e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078565e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078564860296e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232922e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232922272042e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782913378e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291337876936e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384385e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384385131281e-06 |
PASS |