PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
serine
1342 Serine
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ΔHf: -133.5 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
Serine
HR=PW91D H=-133.5
H -0.02470887 +1 0.09878696 +1 0.30439296 +1
N 0.93648504 +1 0.02039212 +1 -0.00603409 +1
C 1.57117113 +1 1.34911318 +1 -0.03850867 +1
C 3.06567528 +1 1.15023847 +1 -0.18716198 +1
O 3.78151370 +1 0.41624954 +1 0.43790345 +1
C 1.30780714 +1 2.18140359 +1 1.24217201 +1
O -0.08216554 +1 2.22220978 +1 1.46589479 +1
H 1.42240397 +1 -0.61686853 +1 0.61342279 +1
H 1.72327683 +1 3.19992289 +1 1.17412230 +1
H -0.52765788 +1 2.78894875 +1 0.80231946 +1
H 1.69647703 +1 1.68327336 +1 2.15254592 +1
H 1.16090923 +1 1.89205506 +1 -0.93648642 +1
O 3.55283043 +1 1.97322895 +1 -1.14623392 +1
H 4.52517778 +1 1.86937495 +1 -1.30515344 +1