Reducing density-driven error without exact exchange Benjamin G. Janesko Supporting Information Document 1 of 2: Representative geometries, total energies, and other properties =============================================== Section 4.2: Atomic SCF and post-X PBE energies (Hartree) H neutral HF -0.499334315440 PBE-PBE -0.498890697771 PiPBE-PBE -0.495765606559 PBE-PBE -0.499157341949 PiLDA-VWN5 -0.463909473293 PBE-PBE -0.498375524482 PBE1PBE -0.500650635116 PBE-PBE -0.499185383813 PBE-PBE -0.499223718125 H anion HF -0.486780276434 PBE-PBE -0.522702751390 PiPBE-PBE -0.509542318141 PBE-PBE -0.521653088393 PiLDA-VWN5 -0.487193512807 PBE-PBE -0.522338621166 PBE1PBE -0.522497499181 PBE-PBE -0.523889809026 PBE-PBE -0.524119650157 Li neutral HF -7.43242572012 PBE-PBE -7.45993480922 PiPBE-PBE -7.43585000130 PBE-PBE -7.46026202254 PiLDA-VWN5 -7.25504383744 PBE-PBE -7.45956117300 PBE1PBE -7.46619826150 PBE-PBE -7.46040755140 PBE-PBE -7.46045364880 Li anion HF -7.42738779043 PBE-PBE -7.47827293398 PiPBE-PBE -7.45598624564 PBE-PBE -7.47915223719 PiLDA-VWN5 -7.27684227480 PBE-PBE -7.47880280056 PBE1PBE -7.48425547849 PBE-PBE -7.47920172417 PBE-PBE -7.47928043017 B neutral HF -24.5305737743 PBE-PBE -24.6058249103 PiPBE-PBE -24.5388125080 PBE-PBE -24.6061642497 PiLDA-VWN5 -24.1550489971 PBE-PBE -24.6056935766 PBE1PBE -24.6164775479 PBE1PBE -24.6164775727 PBE-PBE -24.6078802549 PBE-PBE -24.6080367837 B anion HF -24.5195423922 PBE-PBE -24.6254796834 PiPBE-PBE -24.5408716007 PBE-PBE -24.6256163299 PiLDA-VWN5 -24.1734903195 PBE-PBE -24.6270145813 PBE1PBE -24.6336730760 C neutral HF -37.6877632674 PBE-PBE -37.7881093207 PiPBE-PBE -37.6822097216 PBE-PBE -37.7887250461 PiLDA-VWN5 -37.2036555615 PBE-PBE -37.7885730844 PBE1PBE -37.8007627686 PBE-PBE -37.7908629656 PBE-PBE -37.7911078120 C anion HF -37.7049500149 PBE-PBE -37.8430648947 PiPBE-PBE -37.7275005144 PBE-PBE -37.8431452981 PiLDA-VWN5 -37.2747307712 PBE-PBE -37.8446291117 PBE1PBE -37.8527415368 PBE-PBE -37.8482116813 PBE-PBE -37.8488907044 O neutral HF -74.7966007544 PBE-PBE -74.9870203138 PiPBE-PBE -74.7765157416 PBE-PBE -74.9865694536 PiLDA-VWN5 -74.1076151805 PBE-PBE -74.9875432913 PBE1PBE -75.0002109906 PBE-PBE -74.9907088893 PBE-PBE -74.9911179681 O anion HF -74.7773738280 PBE-PBE -75.0458150477 PiPBE-PBE -74.7867255834 PBE-PBE -75.0461300883 PiLDA-VWN5 -74.1520344155 PBE-PBE -75.0507128437 PBE1PBE -75.0514543762 PBE-PBE -75.0546400798 PBE-PBE -75.0557443858 F neutral HF -99.3810917930 PBE-PBE -99.6343560854 PiPBE-PBE -99.3484133886 PBE-PBE -99.6338828092 PiLDA-VWN5 -98.5906276999 PBE-PBE -99.6361023994 PBE1PBE -99.6463856210 PBE-PBE -99.6387077891 PBE-PBE -99.6392334588 F anion HF -99.4282824418 PBE-PBE -99.7637952018 PiPBE-PBE -99.4468133281 PBE-PBE -99.7641982601 PiLDA-VWN5 -98.7375531368 PBE-PBE -99.7695038580 PBE1PBE -99.7673529923 PBE-PBE -99.7733354837 PBE-PBE -99.7746081496 Na neutral HF -161.853070685 PBE-PBE -162.157772676 PiPBE-PBE -161.813244593 PBE-PBE -162.158824070 PiLDA-VWN5 -160.849084909 PBE-PBE -162.159194599 PBE1PBE -162.175255489 PBE-PBE -162.159264176 PBE-PBE -162.159456022 Na anion HF -161.848888111 PBE-PBE -162.177572406 PiPBE-PBE -161.836964312 PBE-PBE -162.179065884 PiLDA-VWN5 -160.875917245 PBE-PBE -162.179610797 PBE1PBE -162.194395168 PBE-PBE -162.179851762 PBE-PBE -162.180116905 Al neutral HF -241.874158018 PBE-PBE -242.219565153 PiPBE-PBE -241.832659842 PBE-PBE -242.221527117 PiLDA-VWN5 -240.606185509 PBE-PBE -242.221713848 PBE1PBE -242.246640684 PBE-PBE -242.222988344 PBE-PBE -242.223263902 PBE-PBE -242.223263907 Al anion HF -241.874920565 PBE-PBE -242.240364440 PiPBE-PBE -241.841979744 PBE-PBE -242.241542681 PiLDA-VWN5 -240.623365665 PBE-PBE -242.243184066 PBE1PBE -242.266409009 PBE1PBE -242.266409524 PBE-PBE -242.244206341 PBE-PBE -242.244685582 Si neutral HF -288.850936160 PBE-PBE -289.216111130 PiPBE-PBE -288.795242379 PBE-PBE -289.218237539 PiLDA-VWN5 -287.436950794 PBE-PBE -289.218459988 PBE1PBE -289.248185198 PBE-PBE -289.219953659 PBE-PBE -289.220278817 Si anion HF -288.882761416 PBE-PBE -289.271251388 PiPBE-PBE -288.850153015 PBE-PBE -289.271963226 PiLDA-VWN5 -287.502547955 PBE-PBE -289.273610831 PBE1PBE -289.302115802 PBE-PBE -289.274845710 PBE-PBE -289.275348578 P neutral HF -340.709957407 PBE-PBE -341.097309056 PiPBE-PBE -340.655147382 PBE-PBE -341.099341795 PiLDA-VWN5 -339.166596124 PBE-PBE -341.099010194 PBE1PBE -341.133720714 PBE-PBE -341.100182325 PBE-PBE -341.100452682 P anion HF -340.696505363 PBE-PBE -341.125800100 PiPBE-PBE -340.655690719 PBE-PBE -341.126786926 PiLDA-VWN5 -339.178971287 PBE-PBE -341.129223166 PBE1PBE -341.161359056 PBE-PBE -341.130860798 PBE-PBE -341.131451686 S neutral HF -397.498739996 PBE-PBE -397.928503583 PiPBE-PBE -397.431493337 PBE-PBE -397.930494721 PiLDA-VWN5 -395.809946674 PBE-PBE -397.931198210 PBE1PBE -397.969763797 PBE-PBE -397.932923981 PBE-PBE -397.933291623 S anion HF -397.532580539 PBE-PBE -398.007129265 PiPBE-PBE -397.492152177 PiPBE-PBE -397.492152198 PBE-PBE -398.008001951 PiLDA-VWN5 -395.888492867 PBE-PBE -398.011025959 PBE1PBE -398.046475208 PBE-PBE -398.012633494 PBE-PBE -398.013324616 Cl neutral HF -459.472781141 PBE-PBE -459.947135302 PiPBE-PBE -459.404389056 PBE-PBE -459.949217429 PiLDA-VWN5 -457.653419960 PBE-PBE -459.950060296 PBE1PBE -459.992388903 PBE-PBE -459.951735945 PBE-PBE -459.952147250 Cl anion HF -459.563644599 PBE-PBE -460.082956946 PiPBE-PBE -459.539828142 PBE-PBE -460.083492710 PiLDA-VWN5 -457.810797238 PBE-PBE -460.086146514 PBE1PBE -460.125836239 PBE-PBE -460.087513424 PBE-PBE -460.088188075 =============================================== Section 4.3: Representative Gaussian input deck for HF calculations on stretched NaCl #P NoSymm 6-311+G(3df) SCF(Fermi,Tight,XQC) UHF Guess=Mix Stable=Opt test 0 1 Na Cl 1 1000.0 NaCl total energies (Hartree) : HF -621.323176147 PiLDA-VWN5 -618.543211293 PiPBE-PBE -621.199518919 PBE1PBE -622.182811587 B3LYP -622.474838457 M06L -622.417763353 PBE-PBE -622.147168716 S-VWN5 -620.119908750 =============================================== Section 4.4: Representative Gaussian input decks for CCSD(T) calculations on HO-Cl(-) complex at R(O-Cl) = 2.5 Angstrom Hemibonded: #P CCSD(T) aug-cc-pVTZ SCF(Tight,Fermi,XQC) test -1 2 O H 1 1.0 Cl 1 2.50 2 60.0 Hydrogen bonded: #P CCSD(T) aug-cc-pVTZ SCF(Fermi,XQC,Tight) test -1 2 Bq O 1 1.0 H 2 1.0 1 90.0 Cl 2 2.50 1 90.0 3 0.0 Representative dissociation curves , R(O-Cl) (Angstrom) and DE(eV) Hemibonded post-HF PBE 2.50 -0.318 2.60 -0.354 2.70 -0.372 2.80 -0.377 2.90 -0.374 3.00 -0.364 3.10 -0.350 3.20 -0.334 3.30 -0.318 3.40 -0.301 3.50 -0.285 3.60 -0.269 3.70 -0.253 3.80 -0.239 3.90 -0.225 4.00 -0.212 Hemibonded post-PiPBE PBE 2.50 -0.801 2.60 -0.807 2.70 -0.791 2.80 -0.762 2.90 -0.725 3.00 -0.684 3.10 -0.642 3.20 -0.599 3.30 -0.559 3.40 -0.521 3.50 -0.486 3.60 -0.453 3.70 -0.422 3.80 -0.395 3.90 -0.370 4.00 -0.348 4.10 -0.328 4.20 -0.310 4.30 -0.296 4.40 -0.283 4.50 -0.273 Hemibonded SCF PBE 2.50 -0.963 2.60 -0.988 2.70 -0.991 2.80 -0.980 2.90 -0.961 3.00 -0.937 3.10 -0.911 3.20 -0.886 3.30 -0.862 3.40 -0.842 3.50 -0.823 3.60 -0.807 3.70 -0.794 3.80 -0.783 3.90 -0.774 4.00 -0.767 4.10 -0.762 4.20 -0.759 4.30 -0.758 4.40 -0.757 4.50 -0.758 Hydrogen-bonded post-HF PBE 2.50 -0.029 2.60 -0.367 2.70 -0.578 2.80 -0.702 2.90 -0.768 3.00 -0.794 3.10 -0.794 3.20 -0.777 3.30 -0.750 3.40 -0.718 3.50 -0.683 3.60 -0.646 3.70 -0.609 3.80 -0.573 3.90 -0.539 4.00 -0.507 4.10 -0.477 4.20 -0.449 4.30 -0.423 4.40 -0.399 4.50 -0.377 Hydrogen-bonded post-PiPBE PBE 2.50 -0.165 2.60 -0.491 2.70 -0.692 2.80 -0.808 2.90 -0.866 3.00 -0.885 3.10 -0.878 3.20 -0.855 3.30 -0.823 3.40 -0.785 3.50 -0.744 3.60 -0.703 3.70 -0.661 3.80 -0.620 3.90 -0.581 4.00 -0.545 4.10 -0.512 4.20 -0.480 4.30 -0.451 4.40 -0.423 4.50 -0.398 Hydrogen-bonded SCF PBE 2.50 -0.208 2.60 -0.540 2.70 -0.748 2.80 -0.873 2.90 -0.943 3.00 -0.976 3.10 -0.985 3.20 -0.981 3.30 -0.969 3.40 -0.953 3.50 -0.936 3.60 -0.919 3.70 -0.902 3.80 -0.887 3.90 -0.874 4.00 -0.864 4.10 -0.855 4.20 -0.848 4.30 -0.843 4.40 -0.839 4.50 -0.836 =============================================== Section 4.5: Representative input deck for UHF calculation on high-spin [Fe(H2O)6](2+) #P UHF genecp NoSymm scf(fermi,xqc) stable=opt Pop=NPA test 2 5 Fe 4.33160 4.11883 4.31290 O 4.78204 6.16782 4.63492 H 4.74560 6.74619 3.85193 H 4.55320 6.72109 5.40266 O 6.40196 3.75570 3.79881 H 6.97448 4.53599 3.68623 H 6.96479 3.07967 4.21627 O 3.99659 2.03039 4.15592 H 4.49889 1.38884 3.62282 H 3.05922 1.76915 4.09877 O 2.20868 4.21290 4.65375 H 1.94869 4.22856 5.59274 H 1.53484 4.73028 4.17899 O 4.43161 3.83870 6.45706 H 5.09088 4.23950 7.05135 H 4.32747 2.91910 6.76386 O 4.17786 4.62013 2.23366 H 3.37955 4.65617 1.67751 H 4.90252 4.33548 1.64800 O H 0 6-31G* **** Fe 0 LANL2DZ **** Fe 0 LANL2DZ Total energies (Hartree), Mulliken charge and spin density, and natural charge for various methods HF -578.377707619 1.401282 3.930592 1.47363 PBE0 -580.967830704 0.955304 3.834826 1.22622 PBE -580.973323671 0.734979 3.748780 1.07187 PiLDA -574.518151159 0.626515 3.910924 0.99672 PiPBE -578.670127482 0.988775 3.971220 1.17535 Representative input deck for UHF calculation on high-spin [Fe(NH3)6](2+) #P UHF genecp NoSymm scf(fermi,xqc) stable=opt Pop=NPA test 2 5 Fe 3.9440629817 3.9101702677 4.0557429210 N 3.5624119512 6.1649402722 3.7719262500 N 6.1884019771 4.2519276804 4.3295553075 N 4.2135131759 1.6434434678 4.3757537100 N 1.7093732944 3.5143091062 3.8045362808 N 3.6313603742 4.2051204976 6.3081353057 N 4.3855858856 3.6913209011 1.8263179687 H 1.4817474476 3.2764933307 2.8360648943 H 1.1009785322 4.3062381848 4.0252570741 H 2.6443799886 4.2185085702 6.5761568489 H 4.0055751216 5.0939026791 6.6488633430 H 3.3537463756 6.4071411815 2.8005963249 H 4.3499549088 6.7645839743 4.0290820393 H 6.7883258426 3.5106602582 3.9596210181 H 6.4263813906 4.3137342778 5.3223249645 H 3.5534235651 3.7761157665 1.2373651349 H 4.7880379684 2.7836800830 1.5797935323 H 3.8468585318 1.0592925188 3.6204000175 H 3.7583458625 1.2913451400 5.2215645393 H 1.3467047459 2.7336125898 4.3569977494 H 4.0567782136 3.4891630703 6.9018847418 H 2.7720058855 6.5312754529 4.3081032738 H 6.5532043179 5.1140582976 3.9171590732 H 5.1918694420 1.3633774513 4.4763961864 H 5.0426184784 4.3820663670 1.4552531719 N H 0 6-31G* **** Fe 0 LANL2DZ **** Fe 0 LANL2DZ Total energies (Hartree), Mulliken charge and spin density, and natural charge for various methods HF -459.475699055 1.280457 3.940367 1.32380 PBE0 -461.944238552 0.770226 3.838573 1.04751 PBE -461.927755963 0.550060 3.759116 0.90401 PiLDA -456.291100716 0.301004 3.973178 0.78127 PiPBE -459.969516638 0.710572 4.043313 0.95893 =============================================== Section 4.6: Optimized geometries (Cartesian coordinates in Angstrom) for thio-Michael addition intermediate Hartree-Fock: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733898 -0.134531 -0.150225 2 8 0 2.695895 -0.116163 -0.942368 3 6 0 1.870974 0.853723 1.012820 4 1 0 1.050723 0.870484 1.717932 5 1 0 2.786482 0.620411 1.546994 6 1 0 1.990070 1.848886 0.595900 7 6 0 0.629753 -0.955991 -0.258626 8 6 0 -0.549193 -1.016135 0.631149 9 1 0 0.608034 -1.600552 -1.121801 10 1 0 -0.880024 -2.033329 0.813836 11 1 0 -0.388564 -0.558350 1.593562 12 16 0 -2.155745 -0.266369 -0.020710 13 6 0 -1.627484 1.395515 -0.486411 14 1 0 -1.419989 2.004775 0.383856 15 1 0 -0.740625 1.331391 -1.099682 16 1 0 -2.429032 1.852016 -1.052539 PiPBE: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661553 -0.105086 -0.154040 2 8 0 2.623861 0.108934 -0.905398 3 6 0 1.745948 0.554353 1.218858 4 1 0 0.903743 0.336458 1.871930 5 1 0 2.670175 0.225291 1.685993 6 1 0 1.809663 1.627673 1.063138 7 6 0 0.570996 -0.910967 -0.476623 8 6 0 -0.537114 -1.193359 0.392882 9 1 0 0.551638 -1.303882 -1.484932 10 1 0 -0.966177 -2.179632 0.266657 11 1 0 -0.332603 -0.987296 1.435268 12 16 0 -2.170351 -0.126311 0.038442 13 6 0 -1.343264 1.394163 -0.420931 14 1 0 -1.313097 2.094597 0.406617 15 1 0 -0.329245 1.070414 -0.704552 16 1 0 -1.848082 1.831258 -1.272892 PBE0: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711777 -0.119511 -0.147849 2 8 0 2.689975 -0.016313 -0.931444 3 6 0 1.808279 0.728854 1.121617 4 1 0 0.946713 0.675840 1.789721 5 1 0 2.703410 0.426082 1.672790 6 1 0 1.954881 1.770822 0.823849 7 6 0 0.604572 -0.943681 -0.356014 8 6 0 -0.541325 -1.119204 0.516915 9 1 0 0.603382 -1.489344 -1.296606 10 1 0 -0.932640 -2.139564 0.532731 11 1 0 -0.368900 -0.805010 1.544560 12 16 0 -2.185243 -0.191611 0.012430 13 6 0 -1.491456 1.394050 -0.475351 14 1 0 -1.451356 2.103724 0.353642 15 1 0 -0.475616 1.193582 -0.839259 16 1 0 -2.086868 1.817106 -1.284665 PBE: Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738580 -0.067423 -0.151649 2 8 0 2.717317 0.212980 -0.904827 3 6 0 1.803652 0.501212 1.276769 4 1 0 0.911436 0.315903 1.891092 5 1 0 2.683680 0.079390 1.787472 6 1 0 1.962932 1.587767 1.207164 7 6 0 0.640714 -0.872761 -0.536756 8 6 0 -0.469548 -1.279666 0.275080 9 1 0 0.656170 -1.196767 -1.582699 10 1 0 -0.920616 -2.240172 0.002810 11 1 0 -0.321630 -1.217056 1.356233 12 16 0 -2.245818 -0.155733 0.085494 13 6 0 -1.507717 1.426026 -0.403292 14 1 0 -1.475600 2.146971 0.426374 15 1 0 -0.473703 1.203268 -0.734937 16 1 0 -2.062193 1.864257 -1.243717 ================================= Section 4.7 H2+H transition state, summary of Mulliken and natural population analyses Mulliken Natural Method Charge Spin Charge Spin Alpha Beta FCI/DZ -0.0384 -0.1496 -0.1424 -0.0943 -0.0241 -0.1183 CAS(3,4)0.2606 0.0165 -0.1502 -0.1064 -0.0219 -0.1283 UCCSD 0.1838 -0.2549 -0.1537 -0.0928 -0.0305 -0.1232 ROHF 0.2606 0.0165 -0.1643 0.0013 -0.0828 -0.0815 UHF 0.2626 -0.5181 -0.1593 -0.1821 0.0114 -0.1707 PBE0 0.0773 -0.1935 -0.1656 -0.0994 -0.0331 -0.1325 B3LYP 0.1598 -0.1912 -0.1585 -0.0860 -0.0363 -0.1222 PiLDA -0.0607 -0.1162 -0.1732 -0.0896 -0.0418 -0.1314 PiPBE 0.0630 -0.3779 -0.1743 -0.1579 -0.0082 -0.1661 M06L -0.6356 0.4301 -0.1504 -0.0732 -0.0386 -0.1118 TPSS -0.0765 -0.0917 -0.1576 -0.1005 -0.0286 -0.1291 PBE 0.0115 -0.0886 -0.1646 -0.0769 -0.0438 -0.1208 LDA 0.1279 -0.0992 -0.1653 -0.0484 -0.0585 -0.1069 HTBH38/08 reaction energies and barriers (kcal/mol) post-HF PBE # Rxn barrFref barrF barrRref barrR DEref DE H+HCl=>H2+Cl 5.70 3.88 7.86 2.10 2.16 -1.79 OH+H2=>H2O+H 4.90 2.59 21.20 22.20 16.30 19.61 CH3+H2=>CH4+H 12.10 7.39 15.30 12.40 3.20 5.01 OH+CH4=>H2O+CH3 6.50 3.18 19.60 17.78 13.10 14.60 H+H2=>H+H2 9.60 5.82 9.60 5.82 0.00 0.00 OH+NH3=>H2O+NH2 3.00 0.57 12.70 11.18 9.70 10.61 HCl+CH3=>Cl+CH4 1.70 -1.94 7.06 1.28 5.36 3.22 OH+C2H6=>H2O+C2H5 3.20 1.63 19.90 20.53 16.70 18.90 F+H2=>HF+H 1.42 0.86 33.40 37.36 31.98 36.50 O+CH4=>OH+CH3 13.47 7.28 7.90 6.30 -5.57 -0.99 H+PH3=>H2+PH2 3.10 1.10 23.20 22.08 20.10 20.98 H+OH=>H2+O 10.50 9.84 12.87 5.82 2.37 -4.02 H+H2S=>H2+HS 3.50 1.69 16.76 12.89 13.26 11.20 O+HCl=>OH+Cl 9.57 7.61 9.36 9.85 -0.21 2.24 CH3+NH2=>CH4+NH 8.00 6.64 22.40 16.60 14.40 9.96 C2H5+NH2=>C2H6+NH 7.50 8.49 18.30 14.15 10.80 5.66 C2H6+NH2=>C2H5+NH3 10.40 7.63 17.40 15.92 7.00 8.29 CH4+NH2=>CH3+NH3 14.50 9.80 17.80 13.80 3.30 3.99 C5H8=>C5H8 38.40 29.69 38.40 29.69 0.00 0.00 Post-PiPBE PBE # Rxn barrFref barrF barrRref barrR DEref DE H+HCl=>H2+Cl 5.70 1.38 7.86 -0.90 2.16 -2.28 OH+H2=>H2O+H 4.90 -3.08 21.20 16.33 16.30 19.42 CH3+H2=>CH4+H 12.10 5.02 15.30 10.90 3.20 5.88 OH+CH4=>H2O+CH3 6.50 -3.33 19.60 10.21 13.10 13.54 H+H2=>H+H2 9.60 5.43 9.60 5.43 0.00 0.00 OH+NH3=>H2O+NH2 3.00 -10.46 12.70 0.33 9.70 10.79 HCl+CH3=>Cl+CH4 1.70 -5.56 7.06 -1.95 5.36 3.60 OH+C2H6=>H2O+C2H5 3.20 -6.61 19.90 11.90 16.70 18.52 F+H2=>HF+H 1.42 -7.92 33.40 29.02 31.98 36.94 O+CH4=>OH+CH3 13.47 2.26 7.90 0.96 -5.57 -1.29 H+PH3=>H2+PH2 3.10 -0.38 23.20 19.26 20.10 19.64 H+OH=>H2+O 10.50 6.24 12.87 1.65 2.37 -4.59 H+H2S=>H2+HS 3.50 0.18 16.76 10.50 13.26 10.31 O+HCl=>OH+Cl 9.57 -4.29 9.36 -1.98 -0.21 2.31 CH3+NH2=>CH4+NH 8.00 1.64 22.40 12.52 14.40 10.88 C2H5+NH2=>C2H6+NH 7.50 3.64 18.30 9.54 10.80 5.90 C2H6+NH2=>C2H5+NH3 10.40 2.96 17.40 10.68 7.00 7.72 CH4+NH2=>CH3+NH3 14.50 5.88 17.80 8.62 3.30 2.74 C5H8=>C5H8 38.40 32.19 38.40 32.19 0.00 0.00 Self-consistent PBE # Rxn barrFref barrF barrRref barrR DEref DE H+HCl=>H2+Cl 5.70 0.13 7.86 -1.75 2.16 -1.88 OH+H2=>H2O+H 4.90 -6.09 21.20 13.68 16.30 19.77 CH3+H2=>CH4+H 12.10 3.77 15.30 9.45 3.20 5.68 OH+CH4=>H2O+CH3 6.50 -5.29 19.60 8.81 13.10 14.10 H+H2=>H+H2 9.60 3.74 9.60 3.74 0.00 0.00 OH+NH3=>H2O+NH2 3.00 -11.75 12.70 -0.89 9.70 10.85 HCl+CH3=>Cl+CH4 1.70 -6.19 7.06 -2.40 5.36 3.80 OH+C2H6=>H2O+C2H5 3.20 -8.74 19.90 10.57 16.70 19.31 F+H2=>HF+H 1.42 -12.67 33.40 24.62 31.98 37.29 O+CH4=>OH+CH3 13.47 -0.07 7.90 -0.69 -5.57 -0.61 H+PH3=>H2+PH2 3.10 -1.65 23.20 18.35 20.10 19.99 H+OH=>H2+O 10.50 3.65 12.87 -1.41 2.37 -5.07 H+H2S=>H2+HS 3.50 -1.04 16.76 9.64 13.26 10.68 O+HCl=>OH+Cl 9.57 -10.72 9.36 -7.53 -0.21 3.19 CH3+NH2=>CH4+NH 8.00 0.56 22.40 10.95 14.40 10.39 C2H5+NH2=>C2H6+NH 7.50 2.73 18.30 7.91 10.80 5.18 C2H6+NH2=>C2H5+NH3 10.40 1.51 17.40 9.97 7.00 8.46 CH4+NH2=>CH3+NH3 14.50 4.47 17.80 7.71 3.30 3.24 C5H8=>C5H8 38.40 31.37 38.40 31.37 0.00 0.00