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Always at the end of the output of a scan type calculation in orca there are two tables one with the name "The Surface Calculated using the 'Actual Energy'" and the other "The Surface Calculated using the SCF energy". Does anyone know the difference between them? It usually has the same relative energy.

output exemple:

**** RELAXED SURFACE SCAN DONE ***

                    SUMMARY OF THE CALCULATED SURFACE

----------------------------
RELAXED SURFACE SCAN RESULTS
----------------------------

Column   1: NONAME

The Calculated Surface using the 'Actual Energy'
   1.50000000 -3201.57173598
   1.55102041 -3201.57066102
   1.60204082 -3201.56781233
   1.65306122 -3201.56367690
   1.70408163 -3201.55862728
   1.75510204 -3201.55294821
   1.80612245 -3201.54686651
   1.85714286 -3201.54056344
   1.90816327 -3201.53418950

The Calculated Surface using the SCF energy
   1.50000000 -3201.54720589
   1.55102041 -3201.54612301
   1.60204082 -3201.54326595
   1.65306122 -3201.53912278
   1.70408163 -3201.53406164
   1.75510204 -3201.52836994
   1.80612245 -3201.52227300
   1.85714286 -3201.51595184
   1.90816327 -3201.50954958
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1 Answer 1

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The 'Actual Energy' is the final single point energy, and in contrast to the SCF energy it contains things like the dispersion correction.

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