Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461983716e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198371573889e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643747e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643747126825e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180888179e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088817937141e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743446e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874344565265e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004217e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004217008118e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165427e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316542749950e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098076e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098075743003e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240460e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824046046022e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929693e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929693495307e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299257e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299257011584e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558745e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455874463673e-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) |
7.454913619308574e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930857368299e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455815e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455814921093e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910653e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910653502709e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847664674e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766467363184e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980198e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980198171504e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770324e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770324020517e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081943e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081942604303e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040788212e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078821182283e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078735e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078735390553e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232859e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232859211374e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915584e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291558478251e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384367e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384366923624e-06 |
PASS |