This contains thermodynamic data

1. 6-311++G(2d,2p)
Structure   ECORR HCORR GCORR   ECORR  HCORR  GCORR E Cv S
Si12C12 -3928.861722 0.084034 0.103298 0.104242 0.042956 -3928.777688 -3928.758425 -3928.757480 -3928.818766 64.820 81.884 128.986
Ge_Si11C12 -5716.139109 0.082336 0.102204 0.103148 0.037945 -5716.056773 -5716.036905 -5716.035961 -5716.101164 64.134 83.206 137.230
Ge_Si12C11 -5967.517269 0.079342 0.100473 0.101417 0.033262 -5967.437927 -5967.416796 -5967.415852 -5967.484007 63.048 85.724 143.445
CP -1623.107 0.019727 0.026221 0.027166 -0.012246 -1623.087029 -1623.080535 -1623.079590 -1623.119002 16.454 21.724 82.949
CP@C_Si12C12 -5554.439419 0.112776 0.139371 0.140315 0.056220 -5554.326643 -5554.300047 -5554.299103 -5554.383199 87.457 105.746 176.994
CP@Si_Si12C12 -5554.431829 0.111977 0.138834 0.139778 0.056534 -5554.319853 -5554.292995 -5554.292051 -5554.375295 87.120 106.284 175.202
CP@Ge_Si11C12 -7341.965571 0.110533 0.137994 0.138938 0.052369 -7341.855038 -7341.827578 -7341.826633 -7341.913203 86.592 107.409 182.200
CP@Ge_Si12C11 -7593.400606 0.102888 0.132184 0.133128 0.043646 -7593.297718 -7593.268422 -7593.267478 -7593.356960 82.947 111.186 188.331
Structure G H E CV S
eV Kcal/mol eV Kcal/mol kcal/mol Cal/mol K-1
Cal/mol K-1
CP@C_Si12C12 -66.537 -1534.355 -66.989 -1544.773 87.457 105.746 176.994
CP@Si_Si12C12 -66.322 -1529.395 -66.797 -1540.348 87.120 106.284 175.202
CP@Ge_Si11C12 -73.275 -1689.727 -73.766 -1701.051 86.592 107.409 182.200
CP@Ge_Si12C11 -74.932 -1727.951 -75.424 -1739.300 82.947 111.186 188.331

2. Structure Ead
(Ha) (eV) Kcal/mol
SO2_o_Si@QD (C1) -2.471 -67.231 -1550.362
SO2_o_ Ag_Si@QD (C2) -2.463 -67.025 -1545.600
SO2_s_ Au_Si@QD (C7) -2.719 -74.000 -1706.462
SO2_s_ Cu_Si@QD (C8) -2.776 -75.548 -1742.151