Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983724e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198372406556e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643730e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643730251435e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888512e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088851243832e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743514e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874351337625e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004205e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004204573620e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165640e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316564066232e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098087e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098087289322e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240648e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824064808792e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929698e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929698158244e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299292e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299291428498e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558548e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455854757215e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233188e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233188201636e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619307467e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930746679064e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455801e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455800710239e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910644e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910644398880e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664299e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766429837645e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980130e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980130225855e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770349e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770348445423e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081926e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081926173002e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787267e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078726702304e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078784e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078783574232e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232820e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232819687435e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915309e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291530944720e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384345e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384345385297e-06 |
PASS |