Input 31-acetylene_b3lyp.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.333925457000000e+01 |
-1.333925462000000e+01 |
6.670000000000000e-08 |
4.999999880794803e-08 |
PASS |
| Ion-ion energy |
1.315759358000000e+01 |
1.315759358000000e+01 |
6.579999999999999e-08 |
1.776356839400250e-15 |
PASS |
| Eigenvalues sum |
-4.815925720000000e+00 |
-4.815925660000000e+00 |
2.410000000000000e-07 |
-6.000000052353016e-08 |
PASS |
| Hartree energy |
2.266251499000000e+01 |
2.266251516000000e+01 |
1.930000000000000e-07 |
-1.699999998550084e-07 |
PASS |
| Int[n*v_xc] |
-4.369456420000000e+00 |
-4.369456449999999e+00 |
2.180000000000000e-07 |
2.999999981767587e-08 |
PASS |
| Exchange energy |
-7.529513600000000e-01 |
-7.529513600000000e-01 |
3.760000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.387863750000000e+00 |
-3.387863770000000e+00 |
1.690000000000000e-07 |
1.999999987845058e-08 |
PASS |
| Kinetic energy |
9.516823710000001e+00 |
9.516823850000000e+00 |
4.760000000000000e-07 |
-1.399999991491541e-07 |
PASS |
| External energy |
-5.378242050000000e+01 |
-5.378242078000000e+01 |
3.030000000000000e-07 |
2.799999947455944e-07 |
PASS |
| Eigenvalue 1 |
-7.571610000000000e-01 |
-7.571610000000000e-01 |
3.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-5.680269999999999e-01 |
-5.680269999999999e-01 |
2.840000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-4.847150000000000e-01 |
-4.847150000000000e-01 |
2.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.990300000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-2.990300000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
2.811100000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Eigenvalue 7 |
2.811100000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-3.469446951953614e-18 |
PASS |