Table 2 Energy deviations ΔE (in kcal mol−1) from the exact values of phenol blue for the S0 and S1 energies at the FC and CI geometries measured on the ibm_kawasaki device.
Entry | Geometry | ΔE (S0) | ΔE (S1) |
|---|---|---|---|
1 | FC | 1.68 | 1.64 |
2 | FC | 1.82 | 2.03 |
3 | CI | 0.37 | 0.04 |
4 | CI | 0.49 | 0.01 |