PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lysine
1292 Lysine
(Previous)
(Back)
(Next)
ΔHf: -102.5 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
Lysine
HR=PW91D H=-102.5
H -0.07647499 +1 -0.04395370 +1 0.03752638 +1
N 0.08636901 +1 0.20784713 +1 0.99986136 +1
C 0.61250670 +1 1.56949513 +1 1.14670352 +1
C 1.99045126 +1 1.69575071 +1 0.50239385 +1
O 2.81416139 +1 0.83316116 +1 0.35554717 +1
C 0.73993911 +1 1.91052179 +1 2.64462961 +1
C 0.93610901 +1 3.41420297 +1 2.85442493 +1
C 1.09568841 +1 3.73218853 +1 4.34354221 +1
C 1.26894955 +1 5.25120874 +1 4.54633633 +1
N 1.39767591 +1 5.65002544 +1 5.95919543 +1
H 0.68450555 +1 -0.48592423 +1 1.42565738 +1
H -0.10342216 +1 2.28186293 +1 0.65157487 +1
H 0.57920308 +1 5.41461272 +1 6.49475578 +1
H 2.20173160 +1 5.23352763 +1 6.39815513 +1
H 2.17072250 +1 5.61227866 +1 4.00370519 +1
H 0.40434564 +1 5.80011897 +1 4.11220890 +1
H 0.21593607 +1 3.37184380 +1 4.90728288 +1
H 1.96677761 +1 3.19288084 +1 4.75874330 +1
H 1.82238767 +1 3.77181441 +1 2.29194930 +1
H 0.07544893 +1 3.97221828 +1 2.43638958 +1
H -0.18237080 +1 1.56957660 +1 3.16285153 +1
H 1.56674539 +1 1.33838952 +1 3.10615590 +1
O 2.20149803 +1 2.95752427 +1 0.05729090 +1
H 3.08229604 +1 3.09367235 +1 -0.37086485 +1