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Figure 3 | Journal of Cheminformatics

Figure 3

From: The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

Figure 3

The structure of CML for storing computational chemistry output: (1) CompChem convention declaration, (2) CML convention namespace, (3) a jobList module, (4) a job module, (5) an initialization module, (6) Molecular convention declaration, (7) a basis set parameter specified by cc:basis dictionary reference, (8) a Gaussian specific parameter declared in Gaussian dictionary, (9) a finalization module, (10) si:none for dimensionless units, (11) CML identifier.

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