Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
Name |
Value |
Reference |
Precision |
Difference |
Status |
y (C1) (t=400 au) |
4.172860461983748e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198374793536e-06 |
PASS |
y (C2) (t=400 au) |
1.362785690643727e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643727364856e-06 |
PASS |
y (C3) (t=400 au) |
9.455131180888268e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088826818925e-06 |
PASS |
y (C4) (t=400 au) |
-4.172861028743547e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874354723805e-06 |
PASS |
y (C5) (t=400 au) |
-1.362785864004200e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004199910684e-06 |
PASS |
y (C6) (t=400 au) |
-9.455131153165679e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316567952013e-06 |
PASS |
z (C1) (t=400 au) |
1.340363625098116e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098115711032e-06 |
PASS |
z (C2) (t=400 au) |
3.126558438240316e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824031613123e-06 |
PASS |
z (C3) (t=400 au) |
-1.020052473929696e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929696159842e-06 |
PASS |
z (C4) (t=400 au) |
-1.325022533299286e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299286321472e-06 |
PASS |
z (C5) (t=400 au) |
-2.973146144558488e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455848762010e-06 |
PASS |
z (C6) (t=400 au) |
1.035393735233173e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233173324648e-06 |
PASS |
y (H1) (t=400 au) |
7.454913619308807e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930880682983e-06 |
PASS |
y (H2) (t=400 au) |
2.434731949455749e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455748751801e-06 |
PASS |
y (H3) (t=400 au) |
1.689234577910708e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910707903637e-06 |
PASS |
y (H4) (t=400 au) |
-7.454904847663383e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766338244246e-06 |
PASS |
y (H5) (t=400 au) |
-2.434730919980103e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980102692324e-06 |
PASS |
y (H6) (t=400 au) |
-1.689233766770292e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770292268138e-06 |
PASS |
z (H1) (t=400 au) |
2.388644100081883e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081883540438e-06 |
PASS |
z (H2) (t=400 au) |
5.525290040788191e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078819072860e-06 |
PASS |
z (H3) (t=400 au) |
-1.828441781078706e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078706302710e-06 |
PASS |
z (H4) (t=400 au) |
-2.373301794232890e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232889853530e-06 |
PASS |
z (H5) (t=400 au) |
-5.371868782915276e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291527614051e-06 |
PASS |
z (H6) (t=400 au) |
1.843783870384362e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384361594553e-06 |
PASS |