PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gly-gly
1353 GLY-GLY
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ΔHf: -136.4 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
GLY-GLY
HR=PW91D H=-136.4
C -0.03348732 +1 0.42669169 +1 -0.09379894 +1
C 1.48212437 +1 0.59213595 +1 -0.17406262 +1
O -0.76931904 +1 1.32809032 +1 0.24646897 +1
N 1.90962240 +1 1.96756962 +1 0.10775694 +1
H 1.98121058 +1 -0.09050325 +1 0.55333049 +1
H 1.85320002 +1 0.30274304 +1 -1.18470910 +1
H 1.52266232 +1 2.61886361 +1 -0.56183192 +1
C -2.24403443 +1 -2.11381356 +1 0.71940254 +1
C -1.95910225 +1 -1.07366041 +1 -0.34080172 +1
O -3.28974564 +1 -2.32963515 +1 1.26619656 +1
N -0.53723563 +1 -0.79710786 +1 -0.51021094 +1
H -2.38599288 +1 -1.42853772 +1 -1.31482270 +1
H -2.51784949 +1 -0.12914177 +1 -0.08335799 +1
H 0.05934175 +1 -1.60960418 +1 -0.59187350 +1
H 1.61490645 +1 2.26395652 +1 1.02968652 +1
O -1.14202315 +1 -2.86235685 +1 0.98675901 +1
H -1.28963316 +1 -3.55295989 +1 1.68024087 +1