DFT/B3LYP/6-31G(2df,p), G4MP2, G4, CBS-QB3 enthalpies of atomization of randomly sampled 100 molecules out of 133885 GDB9 molecules. The first column corresponds to the molecular index in the dataset. ==================================================================================================== Index Stoichiometry Enthalpy of atomization (kcal/mol) ------------------------------------------------------------------------- B3LYP/6-31G(2df,p) G4MP2 G4 CBS-QB3 ==================================================================================================== 001016 C4 H2 N2 O -1044.29623825 -1039.67525852 -1040.40128698 -1040.22307429 001232 C3 H6 N2 O2 -1253.33846766 -1246.69063235 -1247.98079181 -1249.46485171 002244 C5 H8 O2 -1446.26750893 -1445.77930656 -1446.78708677 -1448.30189463 003176 C5 H8 O2 -1440.22710278 -1438.84595444 -1439.83490936 -1441.23049042 003359 C6 H10 O -1631.08034272 -1632.10192814 -1632.41819291 -1632.11510583 004783 C6 H9 N O -1687.10940819 -1681.18132624 -1681.76930261 -1681.62497543 005921 C5 H8 N2 O -1583.51512497 -1581.58616086 -1582.63661171 -1582.25069339 006804 C7 H16 O -2171.98660240 -2167.57834838 -2168.08412101 -2168.01948754 008259 C5 H6 O3 -1447.21881328 -1446.31206210 -1447.19936049 -1448.68969548 013402 C6 H10 O2 -1729.21090099 -1732.61451235 -1732.90944180 -1733.44470738 013563 C6 H10 O2 -1729.72169370 -1732.08175681 -1732.58313688 -1732.82661055 013597 C6 H11 N O -1797.90122502 -1793.70695173 -1794.20582176 -1793.76217256 014201 C6 H9 N O -1630.68814930 -1638.46801170 -1638.63492922 -1638.82820213 016659 C7 H12 O -1914.32368431 -1919.96373942 -1920.14634468 -1919.09463881 018200 C6 H8 N2 -1606.99464677 -1608.62366135 -1609.13759161 -1607.17097693 018825 C5 H5 N O2 -1346.89448190 -1347.95999298 -1348.62389800 -1349.38757703 020711 C6 H8 N2 -1604.77451827 -1598.59731506 -1598.89224451 -1598.42663248 026605 C4 H6 N4 O -1509.45708495 -1498.44868633 -1499.61961900 -1500.21449798 027540 C6 H9 N3 -1775.00842457 -1771.74474782 -1771.99951667 -1770.78528584 027791 C5 H7 N3 O -1631.74926781 -1620.60846470 -1621.90929183 -1621.94505987 029604 C6 H8 N2 O -1728.93856188 -1723.21316549 -1723.54637302 -1723.31921459 031674 C6 H7 N O2 -1662.56751286 -1656.36395425 -1657.13955595 -1657.94214056 031786 C7 H11 N O -1968.70365490 -1962.93370533 -1963.63902597 -1963.85049666 033476 C7 H6 N2 -1580.56394794 -1586.71667828 -1587.00658766 -1583.69271015 034259 C7 H8 N2 -1749.18640992 -1752.00329993 -1752.65528227 -1750.54371290 034879 C7 H8 N2 -1685.06121728 -1688.33430667 -1688.46482864 -1685.59020776 035165 C5 H N3 O -1197.83086256 -1199.40340129 -1200.88181360 -1199.02062051 035353 C8 H8 O -1764.34201862 -1771.33623916 -1770.85933196 -1768.91970019 035747 C7 H10 N2 -1891.33424741 -1893.74325626 -1894.09968164 -1891.53065787 036642 C8 H11 N -1979.97309745 -1986.71192164 -1986.28647022 -1983.59382709 039083 C8 H10 O -1918.40061333 -1928.61270243 -1928.30459528 -1927.22151394 040122 C7 H8 O2 -1732.54799635 -1736.35070373 -1737.03468905 -1737.01900132 042574 C7 H6 O2 -1606.05212755 -1613.15553474 -1613.55337574 -1613.54396310 045075 C6 H6 N2 O -1583.97759945 -1584.93768894 -1585.75407875 -1584.42815125 045415 C7 H9 N O -1856.05692008 -1860.79587159 -1861.19810516 -1860.27629375 047310 C6 H9 N O2 -1811.16363765 -1808.93723405 -1810.04102321 -1810.63652969 048546 C7 H8 O2 -1744.84655443 -1748.96364406 -1749.51020481 -1749.78066139 050211 C7 H9 N O -1803.01605470 -1807.02521270 -1807.27496147 -1806.35754262 056124 C5 H8 N2 O2 -1677.84799594 -1670.38063326 -1671.28738444 -1672.27194679 059648 C8 H16 O -2335.50741240 -2340.57643389 -2340.74209639 -2339.58685146 060325 C6 H10 N2 O -1837.98527488 -1833.17792484 -1834.15181953 -1833.34233232 062664 C8 H13 N -2098.15697583 -2102.23264983 -2102.55330717 -2100.22399202 067579 C7 H8 O2 -1707.51601612 -1719.66648197 -1719.88234523 -1720.61464878 069803 C6 H6 O3 -1563.09471183 -1567.16787579 -1568.22083668 -1569.94397768 070754 C6 H10 O3 -1819.15497073 -1819.50135596 -1821.02871401 -1823.69123669 070844 C7 H9 N O -1769.25541776 -1777.94454138 -1778.20935037 -1777.28377390 071213 C6 H6 O3 -1546.58493770 -1551.80330644 -1552.93533353 -1555.13475421 071685 C7 H9 N O -1777.05849801 -1785.20608095 -1785.69428332 -1785.53928848 072178 C6 H9 N O2 -1745.97544397 -1754.12114438 -1755.01660040 -1756.89159869 073912 C8 H9 N -1850.02216151 -1854.38962742 -1853.97923623 -1850.66410370 079199 C8 H12 O -2035.56165127 -2041.22429672 -2041.50542096 -2040.91869961 080169 C6 H9 N O2 -1765.55436691 -1767.46952581 -1768.41392756 -1769.31001108 081800 C7 H11 N O -1914.97127409 -1916.01984241 -1916.76406864 -1915.94767882 082274 C7 H8 O2 -1758.17987563 -1761.37954641 -1761.70396881 -1761.63933533 083204 C8 H11 N -1967.98766659 -1972.55844557 -1972.55217047 -1969.87898013 083513 C8 H12 O -2070.18636875 -2076.92393792 -2077.09273797 -2076.18159422 083815 C8 H12 O -2063.24297648 -2069.87826161 -2069.83245341 -2068.08609456 083878 C7 H12 O2 -2002.77365401 -2006.68366551 -2007.39651627 -2007.97696253 084353 C7 H8 O2 -1735.14149299 -1746.99200931 -1746.87780258 -1746.37140244 086183 C8 H16 O -2335.51619754 -2342.91076912 -2343.18812830 -2342.02911831 087249 C7 H12 O2 -2021.65102136 -2020.30877861 -2021.06743756 -2021.12956100 087869 C8 H12 O -2033.95208949 -2036.30901505 -2036.80286500 -2035.32319768 088044 C7 H9 N O -1760.12013491 -1760.44957738 -1761.19317610 -1760.03918619 089069 C8 H14 O -2171.02588541 -2173.96388474 -2174.15213758 -2172.27651178 089812 C7 H10 O2 -1867.48324000 -1875.00519600 -1875.80966314 -1875.73561703 090792 C7 H9 N O -1818.79729034 -1821.85639900 -1822.24608238 -1821.47738328 093838 C8 H16 O -2335.14722197 -2337.13077940 -2337.56438844 -2336.92056373 093954 C7 H12 O2 -2002.99641987 -2004.16609752 -2005.11740187 -2005.91433890 094712 C8 H14 O -2195.53389523 -2197.28025408 -2197.88580072 -2197.00226738 097139 C6 H9 N O2 -1768.58084508 -1766.90225725 -1768.10331037 -1769.23282742 097436 C6 H10 N2 O -1842.69912601 -1836.59283137 -1837.56860859 -1837.19147540 097527 C9 H8 -1790.86119629 -1798.88327734 -1798.15348383 -1793.96360310 098173 C6 H10 O3 -1848.02856393 -1850.83917884 -1851.68380659 -1853.33666653 101752 C8 H14 O -2177.52249094 -2180.36197129 -2180.35757872 -2178.83586826 103073 C9 H18 -2501.03374267 -2503.55570322 -2503.64167202 -2501.07766833 103462 C7 H12 O2 -1990.55165208 -1997.82762437 -1998.48086173 -1998.75508337 104790 C7 H13 N O -2044.24136225 -2049.57080017 -2049.95860102 -2048.93074051 105962 C7 H8 O2 -1674.70480101 -1685.26076529 -1685.20052438 -1684.37409441 106252 C7 H10 O2 -1892.34202761 -1892.09353386 -1893.10507913 -1893.32658997 112191 C6 H10 N2 O -1817.77946998 -1812.77570947 -1813.93283693 -1813.53938850 112327 C6 H9 N O2 -1773.70696993 -1775.76896605 -1776.62363394 -1777.21474786 112778 C6 H11 N3 -1885.27501597 -1880.85609429 -1881.93352805 -1880.03844946 113127 C6 H7 N3 -1638.16053206 -1636.35204977 -1637.53239508 -1635.06753789 113429 C6 H9 N O2 -1752.83035741 -1754.25668643 -1754.87792080 -1755.13206214 114708 C8 H12 O -2081.05859781 -2083.46133157 -2083.70166770 -2082.16050444 115443 C6 H8 O3 -1675.75274182 -1680.42705985 -1681.41287723 -1683.48742353 115805 C7 H13 N O -2067.83195323 -2068.42181213 -2069.12023017 -2068.84036094 117798 C7 H12 O2 -1973.09810371 -1974.40520593 -1975.34333259 -1976.06559599 123436 C6 H9 N3 -1769.95132576 -1765.22555195 -1765.51608883 -1764.41857477 123725 C6 H6 N2 O -1571.98463848 -1567.13587281 -1567.53873389 -1566.95389506 124542 C6 H11 N3 -1917.01067986 -1911.07193025 -1911.74713043 -1911.09954066 125678 C5 H7 N3 O -1605.02614957 -1595.09706724 -1595.97746302 -1596.79134281 128610 C5 H7 N O3 -1572.40130476 -1567.08818209 -1568.42163971 -1571.04713933 129965 C4 H7 N5 -1549.19098452 -1537.88451891 -1539.48780560 -1539.28574756 130078 C5 H6 N4 -1556.11429650 -1547.74959527 -1548.79188850 -1548.36141701 130333 C3 H4 N4 O2 -1295.93632046 -1279.94235911 -1282.12860210 -1284.25397667 131525 C6 H8 N2 O -1726.24717377 -1725.22935341 -1725.76838405 -1726.39401099 131912 C4 H4 N2 O3 -1318.17086347 -1306.03545785 -1308.03093796 -1310.50395278 132128 C5 H3 F2 N O -1311.25759165 -1297.62432093 -1298.02718201 -1300.59557826 133029 C5 H6 F N3 -1531.55985097 -1516.18586898 -1517.14470345 -1518.21460710 ====================================================================================================