Accuracy
alanine
1215 Alanine
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Geometry predicted using PM7
ΔHf: -99.1 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 8.9 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Alanine
H=-99.12 HR=NIST I=8.9 IR=LLNBS82
C 0.01916564 +1 0.02813816 +1 0.03696321 +1
C 1.54574187 +1 -0.01747882 +1 0.00856700 +1
N 2.12534937 +1 1.32965819 +1 0.04574634 +1
H 1.90991692 +1 -0.57749703 +1 0.91569638 +1
C 1.98093342 +1 -0.74704241 +1 -1.26453391 +1
O -0.69142070 +1 0.98010376 +1 -0.14595626 +1
O -0.49144615 +1 -1.19130407 +1 0.32854473 +1
H -1.47996665 +1 -1.21751108 +1 0.36012507 +1
H 1.92939284 +1 1.85722678 +1 -0.79177036 +1
H 1.81594415 +1 1.86204235 +1 0.84484996 +1
H 1.57788445 +1 -0.28259910 +1 -2.17196583 +1
H 1.66056863 +1 -1.79692931 +1 -1.25100511 +1
H 3.07766980 +1 -0.73298238 +1 -1.35511237 +1