Example from Firefly/PC Gamess_Windows | ||
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Viagra® (Sildenafil): 1-[[3-(6,7-dihydro-1-methyl- 7-oxo-3-propyl-1Hpyrazolo[ 4,3-d]pyrimidin-5-yl)- 4-ethoxyphenyl]sulfonyl]-4-methylpiperazine (neutral base: C22H30N6O4S) Gamess computed an optimized structure in a HF-SCF run with 6-31G* basis set (gas phase, 559 basis fcts, 15.2h, P4/3GHz, RMS 0.0000025):
ONE ELECTRON ENERGY = -9963.0007811145
TWO ELECTRON ENERGY = 4370.2838287410
NUCLEAR REPULSION ENERGY = 3718.5709161330
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TOTAL ENERGY = -1874.1460362404 Eh
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