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 |
-1.333939691000000e+01 |
-1.333939704000000e+01 |
4.070000000000000e-07 |
1.300000018744640e-07 |
PASS |
| Ion-ion energy |
1.315759358000000e+01 |
1.315759358000000e+01 |
6.579999999999999e-08 |
1.776356839400250e-15 |
PASS |
| Eigenvalues sum |
-4.815992610000000e+00 |
-4.815992680000000e+00 |
4.620000000000000e-07 |
6.999999957457703e-08 |
PASS |
| Hartree energy |
2.266259809000000e+01 |
2.266259827000000e+01 |
3.630000000000000e-07 |
-1.800000006824121e-07 |
PASS |
| Exchange energy |
-7.529563000000000e-01 |
-7.529563100000000e-01 |
3.760000000000000e-07 |
9.999999939225290e-09 |
PASS |
| Int[n*v_xc] |
-4.369494400000000e+00 |
-4.369494400000001e+00 |
2.180000000000000e-06 |
8.881784197001252e-16 |
PASS |
| Correlation energy |
-3.387894200000000e+00 |
-3.387894220000000e+00 |
1.690000000000000e-07 |
2.000000032253979e-08 |
PASS |
| Kinetic energy |
9.517203500000001e+00 |
9.517203609999999e+00 |
4.760000000000000e-07 |
-1.099999984432998e-07 |
PASS |
| External energy |
-5.378298528000000e+01 |
-5.378298553000000e+01 |
6.930000000000000e-07 |
2.500000064742380e-07 |
PASS |
| Eigenvalue 1 |
-7.571590000000000e-01 |
-7.571610000000000e-01 |
3.790000000000000e-05 |
1.999999999946489e-06 |
PASS |
| Eigenvalue 2 |
-5.680350000000000e-01 |
-5.680350000000000e-01 |
2.840000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-4.847320000000000e-01 |
-4.847150000000000e-01 |
2.420000000000000e-05 |
-1.699999999998925e-05 |
PASS |
| Eigenvalue 4 |
-2.990350000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
-4.999999999977245e-06 |
PASS |
| Eigenvalue 5 |
-2.990350000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
-4.999999999977245e-06 |
PASS |
| Eigenvalue 6 |
2.810900000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-2.000000000005470e-06 |
PASS |
| Eigenvalue 7 |
2.810900000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-2.000000000005470e-06 |
PASS |