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. 2022 Feb 11;14(4):704. doi: 10.3390/polym14040704

Table 2.

Atoms calculated total energies by the Hartree–Fock; the OPM, the LDA, and GGA techniques (in a.u.). Reproduced with permission from [82]. Copyright 1998, Elsevier Science Ltd.

Atom Exp. HF OPM LDA GGA
He −2.9037 −2.8617 −2.975 −2.8989
C −37.8450 −37.6886 −37.6865 −38.0522 −37.8243
Ne −128.939 −128.547 −128.546 −129.317 −128.945
Si −289.383 −288.854 −288.850 −289.912 −289.368
Cl −460.217 −459.482 −459.477 −460.838 −460.162