Molecular Info

This section captures molecule additional information not captured on previous section.

Table 7. Molecular Info - Main fields

FieldSourceDescriptionSample value

Appears in

ChargeIt can appear on same places that multiplicity field and also in l9999.archive module  0
QMMM <module cmlx:templateRef="l101.qmmm">  
Frozen section <module cmlx:templateRef="l101.modredundant">  
Point group <module cmlx:templateRef="l202.stoich">  
Solvation <module cmlx:templateRef="l301.pcm.standard"> Solvation parameters

Example 28. Molecular Info - HTML example/s

Example 29. Molecular Info with QM/MM section - HTML example/s