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2011-09-07
11:47
Conformational energy calculations on the dipeptide formyl-L-alanyl-amide, using the quantum chemical RHF and MP2 with a range of Pople basis sets
This corresponds to a series of approximately 40,000 quantum chemical calculations on one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge [...]
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2011-09-07
11:47
Conformational energy DFT calculations on the dipeptide formyl-L-alanyl-amide, using the B3LYP functional and a range of correlation consistent basis sets
This corresponds to one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge [...]
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Ver el archivo data
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