SUPPORTING INFORMATION
Secondary structure elements in polylactic acid models
Izabella Irsai, Cornelia Majdik, Alexandru Lupan, Radu Silaghi-Dumitrescu
Department of Chemistry and Chemical Engineering, Babes-Bolyai University, 11 Arany Janos str, Cluj-Napoca RO-400028, Romania
Table S1. The calculated energies of PLLA
Methods / Energy (kcal/mol)α-L-LA10 / π-L-LA10 / 103-L-LA10 / β-L-LA10
MM UFF / 54.4 / 122.6 / 58.3 / 78.9
PM6-Ga / -933.4 / -932.3 / -933.0 / -932.9
PM6-Mb / -961.1 / -942.0 / -958.6 / -941.6
PM6-M
solution / -995.3 / -992.3 / -997.2 / -991.8
HF
3-21G* / -1705310.9 / -1705305.1 / -1705313.2 / -1705318.7
HF
3-21G*
water / -1705333.0 / -1705331.3 / n.a. / -1705343.7
HF
6-31G* / -1714865.7 / -1714867.8 / -1714866.1 / -1714880.3
DFT
B3LYP/6-31G* / -1724590.1 / -1724593.6 / -1724590.7 / n.a.
DFT
M062x/6-31G* / -1723926.8 / -1723930.3 / -1723925.9 / -1723904.1
DFT
M062x/6-31G** / -1723962.1 / -1723965.6 / -1723961.2 / -1723939.3
DFT
M062x/6-31G** water / -1723981.1 / -1723981.6 / -1723981.6 / -1723963.5
DFT
M062x/6-311+G** / -1724455.5 / -1724458.1 / -1724456.1 / -1724438.1
a Gaussian implementation of PM6
b Mopac implementation of PM6
Table S2. The calculated energies of PDLLA
Methods / Energy (kcal/mol)α-DL-LA10 / π-DL-LA10 / 103-DL-LA10 / β-DL-LA10
MM UFF / 74.7 / 90.6 / 74.3 / 76.9
PM6-G / -932.0 / -935.1 / -929.7 / -938.0
PM6-M / -958.3 / -937.0 / -957.5 / -931.4
PM6-M solution / -991.1 / -986.2 / -991.8 / -982.9
HF
3-21G* / -1705299.8 / -1705296.8 / -1705300.0 / -1705286.8
HF
3-21G*
water / -1705329.8 / -1705329.5 / -1705329.9 / -1705326.4
HF
6-31G* / -1714850.3 / -1714851.5 / -1714851.2 / -1714849.7
DFT
B3LYP/6-31G* / -1724576.3 / -1724575.3 / n.a. / -1724598.3
DFT
M062x/6-31G* / -1723916.1 / -1723921.4 / -1723917.0 / -1723895.8
DFT
M062x/6-31G** / -1723951.5 / -1723957.1 / -1723952.5 / -1723931.0
DFT
M062x/6-31G**
water / -1723974.4 / -1723973.8 / -1723981.6 / -1723960.2
DFT
M062x/6-311+G** / -1724415.2 / -1724412.4 / -1724416.8 / -1724397.2