Input 11-dftbplus_ehrenfest.01-benzene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| y (C1) (t=400 au) |
4.172860461984083e-01 |
4.172809400000000e-01 |
1.000000000000000e-04 |
5.106198408322271e-06 |
PASS |
| y (C2) (t=400 au) |
1.362785690643764e+00 |
1.362777810000000e+00 |
1.000000000000000e-04 |
7.880643763558126e-06 |
PASS |
| y (C3) (t=400 au) |
9.455131180887925e-01 |
9.455055999999999e-01 |
1.000000000000000e-04 |
7.518088792513034e-06 |
PASS |
| y (C4) (t=400 au) |
-4.172861028743567e-01 |
-4.172809800000000e-01 |
1.000000000000000e-04 |
-5.122874356666696e-06 |
PASS |
| y (C5) (t=400 au) |
-1.362785864004231e+00 |
-1.362777940000000e+00 |
1.000000000000000e-04 |
-7.924004230774884e-06 |
PASS |
| y (C6) (t=400 au) |
-9.455131153165501e-01 |
-9.455055999999999e-01 |
1.000000000000000e-04 |
-7.515316550188444e-06 |
PASS |
| z (C1) (t=400 au) |
1.340363625098053e+00 |
1.340356350000000e+00 |
1.000000000000000e-04 |
7.275098052650364e-06 |
PASS |
| z (C2) (t=400 au) |
3.126558438240490e-01 |
3.126510300000000e-01 |
1.000000000000000e-04 |
4.813824048988113e-06 |
PASS |
| z (C3) (t=400 au) |
-1.020052473929645e+00 |
-1.020043890000000e+00 |
1.000000000000000e-04 |
-8.583929644867538e-06 |
PASS |
| z (C4) (t=400 au) |
-1.325022533299316e+00 |
-1.325015210000000e+00 |
1.000000000000000e-04 |
-7.323299315631360e-06 |
PASS |
| z (C5) (t=400 au) |
-2.973146144558347e-01 |
-2.973097900000000e-01 |
1.000000000000000e-04 |
-4.824455834717689e-06 |
PASS |
| z (C6) (t=400 au) |
1.035393735233174e+00 |
1.035385160000000e+00 |
1.000000000000000e-04 |
8.575233174434871e-06 |
PASS |
| y (H1) (t=400 au) |
7.454913619305975e-01 |
7.454878900000000e-01 |
1.000000000000000e-04 |
3.471930597465089e-06 |
PASS |
| y (H2) (t=400 au) |
2.434731949455828e+00 |
2.434725530000000e+00 |
1.000000000000000e-04 |
6.419455828243770e-06 |
PASS |
| y (H3) (t=400 au) |
1.689234577910700e+00 |
1.689228840000000e+00 |
1.000000000000000e-04 |
5.737910699687987e-06 |
PASS |
| y (H4) (t=400 au) |
-7.454904847663855e-01 |
-7.454872700000000e-01 |
1.000000000000000e-04 |
-3.214766385428725e-06 |
PASS |
| y (H5) (t=400 au) |
-2.434730919980072e+00 |
-2.434724800000000e+00 |
1.000000000000000e-04 |
-6.119980072050168e-06 |
PASS |
| y (H6) (t=400 au) |
-1.689233766770260e+00 |
-1.689228270000000e+00 |
1.000000000000000e-04 |
-5.496770259627581e-06 |
PASS |
| z (H1) (t=400 au) |
2.388644100081974e+00 |
2.388638060000000e+00 |
1.000000000000000e-04 |
6.040081974578726e-06 |
PASS |
| z (H2) (t=400 au) |
5.525290040787866e-01 |
5.525258600000000e-01 |
1.000000000000000e-04 |
3.144078786543325e-06 |
PASS |
| z (H3) (t=400 au) |
-1.828441781078655e+00 |
-1.828435580000000e+00 |
1.000000000000000e-04 |
-6.201078655232450e-06 |
PASS |
| z (H4) (t=400 au) |
-2.373301794232943e+00 |
-2.373296060000000e+00 |
1.000000000000000e-04 |
-5.734232943144235e-06 |
PASS |
| z (H5) (t=400 au) |
-5.371868782915546e-01 |
-5.371839899999999e-01 |
1.000000000000000e-04 |
-2.888291554703493e-06 |
PASS |
| z (H6) (t=400 au) |
1.843783870384373e+00 |
1.843777430000000e+00 |
1.000000000000000e-04 |
6.440384373140873e-06 |
PASS |