Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983679e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198367910153e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643773e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643772439910e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888209e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088820934743e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743486e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874348617579e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004225e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004224779679e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165441e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316544193240e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098100e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098099723820e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240541e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824054150651e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929696e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929695715753e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299278e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299278105821e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558797e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455879681722e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233187e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233186647324e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619306868e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930686727021e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455802e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455802042506e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910702e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910702352522e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664570e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766456927087e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980129e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980129337677e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770308e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770308033305e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100082029e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040082028757610e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787006e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078700612063e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078707e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078706968843e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232892e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232891629887e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915868e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291586899960e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384407e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384407335742e-06 |
PASS |