Reaction: Cl + CH3F CH3F 5 UCCSD(T)-F12B/AVTZ ENERGY=-139.61220048 F 0.0000000000 0.0000000000 -0.6423807511 C 0.0000000000 0.0000000000 0.7413253558 H 1.0310491403 0.0000000000 1.0913842556 H -0.5155245702 0.8929147481 1.0913842556 H -0.5155245702 -0.8929147481 1.0913842556 HCl 2 CCSD(T)-F12B/AUG-CC-PVTZ ENERGY=-460.35743342 Cl 0.0000000000 0.0000000000 -0.0352951062 H 0.0000000000 0.0000000000 1.2414602060 CH2F 4 UCCSD(T)-F12B/AVTZ ENERGY=-138.93927772 C -0.0392663367 0.0000000000 -0.7410195617 F 0.0063237546 0.0000000000 0.5955855385 H 0.1743589558 0.9537111337 -1.1978828728 H 0.1743589558 -0.9537111337 -1.1978828728 H_abstraction_TS 6 UCCSD(T)-F12B/AVTZ ENERGY=-599.29104365 C -0.6713840923 0.0000000000 -1.2059223676 F 0.4467794346 0.0000000000 -1.9422054507 H -0.3087808550 0.0000000000 0.0686684819 Cl 0.0665207274 0.0000000000 1.5209066271 H -1.2258806040 0.9300749077 -1.2931230747 H -1.2258806040 -0.9300749077 -1.2931230747 H_abstraction_Postmin 6 UCCSD(T)-F12B/AVTZ ENERGY=-599.29993711 C -0.6804324342 0.0000000000 -1.6331054678 F 0.4669434931 0.0000000000 -2.3131496773 H -0.1031466883 0.0000000000 0.5918597295 Cl 0.0508684421 0.0000000000 1.8676970426 H -1.1895449621 0.9526862754 -1.6125180095 H -1.1895449621 -0.9526862754 -1.6125180095 ClF 2 CCSD(T)-F12B/AVTZ ENERGY=-559.44142237 F 0.0000000000 0.0000000000 -1.0614675984 Cl 0.0000000000 0.0000000000 0.5688147465 CH3 4 UCCSD(T)-F12B/AUG-CC-PVTZ ENERGY=-39.77354548 C 0.0000000000 0.0000000000 0.0000000000 H 1.0776895427 0.0000000000 0.0000000000 H -0.5388447713 -0.9333065213 0.0000000000 H -0.5388447713 0.9333065213 0.0000000000 CH2ClF 5 CCSD(T)-F12B/AVTZ ENERGY=-598.76725111 C 0.0000000000 -0.6317526675 0.5647718592 F 0.0000000000 0.3371563424 1.5201571958 Cl 0.0000000000 0.1031097397 -1.0435889024 H -0.9032340315 -1.2267597180 0.6619062275 H 0.9032340315 -1.2267597180 0.6619062275 H_substitution_W_TS 6 UCCSD(T)-F12B/AVTZ ENERGY=-599.22514949 C -0.0000133465 -0.6471789743 0.7642204816 H 0.0000985736 -1.5873818335 1.9280979230 Cl 0.0000015037 0.0750563792 -1.1537491739 F 0.0000020673 0.4717722486 1.5027987287 H 0.9649714526 -1.1164577419 0.6104457540 H -0.9650028412 -1.1164537509 0.6104943428 H_substitution_Postmin 6 UCCSD(T)-F12B/AVTZ ENERGY=-599.26747295 C -0.0196334498 0.5452004648 -0.5703197045 H 0.0930324318 2.0156080382 -3.5477502162 Cl 0.0051400501 -0.0325418211 1.1008510853 F 0.0016188679 -0.5106162948 -1.4286900780 H 0.8675731996 1.1509945297 -0.7294690173 H -0.9379542185 1.1056721207 -0.7186472783 CH3Cl 5 CCSD(T)-F12B/AUG-CC-PVTZ ENERGY=-499.60050383 Cl -0.0000000000 0.0000000000 -0.5511110148 C -0.0000000000 0.0000000000 1.2306939752 H 1.0297866732 0.0000000000 1.5730676664 H -0.5148933366 0.8918214195 1.5730676664 H -0.5148933366 -0.8918214195 1.5730676664 F_substitution_W_TS 6 RMP2/AUG-CC-PVDZ ENERGY=-598.90763323 C -0.0000000000 0.0000000000 0.5637872334 F -0.0000000000 0.0000000000 2.2809989358 Cl 0.0000000000 0.0000000000 -1.4630037962 H 0.5459402927 0.9455963248 0.5823389292 H -1.0918805853 0.0000000000 0.5823389292 H 0.5459402927 -0.9455963248 0.5823389292 Reaction: Cl + CH3Cl CH2Cl 4 UCCSD(T)-F12B/AVTZ ENERGY=-498.93027446 C -0.0000413886 0.0000000000 -1.1934747539 Cl 0.0000032046 0.0000000000 0.5007340388 H 0.0001902415 0.9514182999 -1.6953879235 H 0.0001902415 -0.9514182999 -1.6953879235 H_abstraction_TS 6 UCCSD(T)-F12B/AVTZ ENERGY=-959.28017505 C 0.0000000000 -0.9682666374 0.5973655651 Cl 0.0000000000 0.2899041704 1.7733438734 H 0.0000000000 -0.4027376085 -0.5694884585 Cl 0.0000000000 0.1371433308 -1.9928799926 H 0.9209937483 -1.5399374635 0.5864765909 H -0.9209937483 -1.5399374635 0.5864765909 H_abstraction_Postmin 6 UCCSD(T)-F12B/AVTZ ENERGY=-959.29109063 C -1.1140473988 0.0000000000 -1.0854347186 Cl 0.3792619786 0.0000000000 -1.8868263190 H -0.2678016864 0.0000000000 1.0493894007 Cl 0.0978235962 0.0000000000 2.2808151156 H -1.6188282757 0.9472502032 -0.9864922289 H -1.6188282757 -0.9472502032 -0.9864922289 Cl2 2 CCSD(T)-F12B/AVTZ ENERGY=-919.46750962 Cl 0.0000000000 0.0000000000 -0.9976137062 Cl 0.0000000000 0.0000000000 0.9976137062 CH2Cl2 5 CCSD(T)-F12B/AVTZ ENERGY=-958.74884553 C 0.0000000000 -0.8087479048 0.0001158957 Cl 0.0000000000 0.1772824126 1.4679531019 Cl 0.0000000000 0.1772525171 -1.4679956103 H -0.8969203251 -1.4164810291 0.0000570610 H 0.8969203251 -1.4164810291 0.0000570610 H_substitution_W_TS 6 UCCSD(T)-F12B/AVTZ ENERGY=-959.20931654 C -0.9173071253 0.0000143151 0.1741807242 H -2.0641902626 -0.0001125450 1.1618674216 Cl 0.1780060938 -0.0000017219 -1.5466845076 Cl 0.2692852689 -0.0000007679 1.4582564857 H -1.3688545644 -0.9542856160 -0.0635901125 H -1.3688727459 0.9543151520 -0.0635391488 H_substitution_Postmin 6 UCCSD(T)-F12B/AVTZ ENERGY=-959.24916540 C -0.7662796187 -0.0621295597 0.0176527603 H -3.2745205443 0.2620434200 2.3822103157 Cl 0.1310770692 0.0155159255 -1.5040186366 Cl 0.2996165746 0.0041330479 1.4273081779 H -1.3066604619 -1.0008156556 0.0453248699 H -1.4366347903 0.7880044203 0.0602999918 Cl_substitution_W_TS 6 RMP2/AVDZ ENERGY=-958.97245854 C 0.0000000000 0.0000000000 -0.0176628176 Cl -0.0000000000 0.0000000000 2.1140840129 Cl -0.0000000000 0.0000000000 -2.1073519236 H 1.0905435925 0.0000000000 -0.0087719042 H -0.5452717963 0.9444384551 -0.0087719042 H -0.5452717963 -0.9444384551 -0.0087719042 Cl_substitution_Postmin 6 UCCSD(T)-F12B/AVDZ ENERGY=-959.23040021 C 0.0000000000 0.0000000000 -0.6792045624 Cl -0.0000000000 0.0000000000 2.7123158876 Cl 0.0000000000 0.0000000000 -2.4538888680 H 1.0310748698 0.0000000000 -0.3320591586 H -0.5155374349 0.8929370305 -0.3320591586 H -0.5155374349 -0.8929370305 -0.3320591586 Cl_substitution_FS_Postmin 6 UCCSD(T)-F12B/AUG-CC-PVTZ ENERGY=-959.29431285 C -0.0000214698 -1.1277385184 -1.4817565969 Cl 0.0000016050 -0.0894536987 1.6454445586 Cl -0.0000002868 0.5949054074 -1.0097167091 H -0.8923529169 -1.5845620150 -1.0676873994 H 0.8938101937 -1.5839245267 -1.0700683101 H -0.0012478004 -1.1715655315 -2.5659776112 Reaction: Cl + CH3Br CH3Br 5 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-455.56300464 Br 0.0000000000 0.0000000000 -0.3179363867 C 0.0000000000 0.0000000000 1.6233340153 H 1.0327453355 0.0000000000 1.9533319397 H -0.5163726678 0.8943836962 1.9533319397 H -0.5163726678 -0.8943836962 1.9533319397 CH2Br 4 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-454.89073340 C -0.0075263231 0.0000000000 -1.5622882591 Br 0.0002407710 0.0000000000 0.2868671091 H 0.0352997711 0.9516321344 -2.0622185882 H 0.0352997711 -0.9516321344 -2.0622185882 H_abstraction_TS 6 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-915.24213463 C 0.0000000000 -1.1241389384 -0.1627943888 Br 0.0000000000 0.1372797755 1.2268415044 H 0.0000000000 -0.4412386507 -1.2901793297 Cl 0.0000000000 0.1800050626 -2.6606887107 H 0.9228258544 -1.6886658866 -0.2204496043 H -0.9228258544 -1.6886658866 -0.2204496043 H_abstraction_Postmin 6 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-915.25191078 C -1.3666149121 0.0000000000 -0.2865273870 Br 0.1927991737 0.0000000000 -1.2819587720 H -0.3193393012 0.0000000000 1.7472784048 Cl 0.1436291324 0.0000000000 2.9458635761 H -1.8657966942 0.9472381255 -0.1615865000 H -1.8657966942 -0.9472381255 -0.1615865000 ClBr 2 CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-875.44305305 Br 0.0000000000 0.0000000000 -0.6591639469 Cl 0.0000000000 0.0000000000 1.4856242352 Br_abstraction_TS 6 UCCSD(T)-F12B/AVDZ,BR=AVDZ-PP ENERGY=-915.16176220 C 0.0334861753 0.0075855084 -2.8690852984 Br -0.0136189031 -0.0039410292 -0.3031208941 H 0.1512064853 1.0529664392 -3.1816098614 Cl 0.0167417363 0.0067463965 1.9086408858 H 0.9037252023 -0.6424417840 -2.8644770588 H -0.9632024175 -0.4257889976 -2.8690170411 CH2ClBr 5 CCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-914.71024510 C 0.0000000000 -0.8751108330 -0.6588784788 Br 0.0000000000 0.0760195368 1.0255924657 Cl 0.0000000000 0.2092391003 -2.0492347363 H -0.8982912912 -1.4789881745 -0.6863661837 H 0.8982912912 -1.4789881745 -0.6863661837 H_substitution_W_TS 6 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-915.17176519 C 0.0000150598 1.0325041760 -0.5114578354 H -0.0001235744 2.2134402765 0.4266214231 Cl -0.0000018063 -0.2322195472 -2.0985699200 Br -0.0000002225 -0.1171764913 1.0223281272 H -0.9520597304 1.4699739374 -0.7810226102 H 0.9520850165 1.4700099041 -0.7809711949 H_substitution_Postmin 6 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-915.21062356 C -0.8595174784 0.0014736798 -0.6513084645 H -3.6228632428 -0.0062438854 1.1284348513 Cl 0.1994544682 -0.0003552067 -2.0613233002 Br 0.1233311112 -0.0000476517 1.0151062950 H -1.4651790091 -0.8959343276 -0.6673721392 H -1.4621928171 0.9008887907 -0.6675159372 Br_substitution_W_TS 6 RMP2/AVDZ,BR=AVDZ-PP ENERGY=-914.94901560 C 0.0000000000 0.0000000000 -0.7558569024 Br -0.0000000000 0.0000000000 1.4478442496 Cl -0.0000000000 0.0000000000 -2.9396074817 H 1.0901524816 0.0000000000 -0.7910674626 H -0.5450762408 0.9440997431 -0.7910674626 H -0.5450762408 -0.9440997431 -0.7910674626 Br_substitution_Postmin 6 RMP2/AVDZ,BR=AVDZ-PP ENERGY=-915.00076560 C 0.0000000000 0.0000000000 -1.6766949706 Br -0.0000000000 0.0000000000 1.8434022689 Cl 0.0000000000 0.0000000000 -3.4727851781 H 1.0420707280 0.0000000000 -1.3346623425 H -0.5210353640 0.9024597230 -1.3346623425 H -0.5210353640 -0.9024597230 -1.3346623425 Br_substitution_FS_TS 6 RMP2/AVDZ,BR=AVDZ-PP ENERGY=-914.91833078 C -1.7181465842 -0.0024293691 -0.8137633741 Cl 0.4889589784 0.0012785385 -1.7248344413 Br 0.1145037918 0.0005497944 0.9199867155 H -1.8276112960 0.5499552644 -1.7449245954 H -2.1677694614 0.4775836057 0.0520029820 H -1.8062691595 -1.0871452354 -0.8726588581 Br_substitution_FS_Postmin 6 UCCSD(T)-F12B/AVTZ,BR=AVTZ-PP ENERGY=-915.27467213 C -1.1493541963 0.0000826128 -2.1465996404 Cl 0.5882691015 -0.0000175767 -1.7320515108 Br -0.0324753987 0.0000016008 1.1753090443 H -1.2337594365 0.1233631118 -3.2213445423 H -1.6182530706 0.8245862786 -1.6199873269 H -1.5689817477 -0.9484424985 -1.8283740503 Reaction: Cl + CH3I CH3I 5 CCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-334.69384178 I 0.0000000000 0.0000000000 -0.2339586449 C 0.0000000000 0.0000000000 1.9089990107 H 1.0335613240 0.0000000000 2.2361212966 H -0.5167806620 0.8950903629 2.2361212966 H -0.5167806620 -0.8950903629 2.2361212966 CH2I 4 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-334.02144801 C 0.0000640141 0.0000000000 -1.8316495339 I -0.0000012154 0.0000000000 0.2105939603 H -0.0003048925 0.9469750558 -2.3441713884 H -0.0003048925 -0.9469750558 -2.3441713884 H_abstraction_TS 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.37375074 C 0.0000000000 -1.2172775612 -0.6621824331 I 0.0000000000 0.0867467649 0.9519451706 H 0.0000000000 -0.4584831632 -1.7476139105 Cl 0.0000000000 0.2161855615 -3.0904580101 H 0.9206216797 -1.7809667757 -0.7569952802 H -0.9206216797 -1.7809667757 -0.7569952802 H_abstraction_Postmin 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.38290354 C -1.4834919400 0.0000000000 0.2670502941 I 0.1217076904 0.0000000000 -0.9972829995 H -0.3464799814 0.0000000000 2.2208187711 Cl 0.1891126379 0.0000000000 3.3905718825 H -1.9755743192 0.9424651758 0.4507509678 H -1.9755743192 -0.9424651758 0.4507509678 ClI 2 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-754.59111225 I 0.0000000000 0.0000000000 -0.5084798970 Cl 0.0000000000 0.0000000000 1.8201236769 I_abstraction_TS 6 RMP2/AVDZ,I=AVDZ-PP ENERGY=-794.10840009 C 0.0000000000 0.1996383671 -2.8506830974 I 0.0000000000 -0.0489423008 -0.2691498683 H 0.0000000000 1.2865244420 -2.9349911048 Cl 0.0000000000 0.0897568687 2.1849272329 H 0.9369834414 -0.3302299130 -3.0298449712 H -0.9369834414 -0.3302299130 -3.0298449712 I_abstraction_Postmin 6 RMP2/AVDZ,I=AVDZ-PP ENERGY=-794.10883070 C 0.0000000000 0.0232228196 -3.0511752541 I 0.0000000000 -0.0059662951 -0.2436256337 H 0.0000000000 1.1091779389 -3.1438146015 Cl 0.0000000000 0.0114273546 2.1747376254 H 0.9398618829 -0.5183309708 -3.1584826848 H -0.9398618829 -0.5183309708 -3.1584826848 CH2ClI 5 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-793.83970967 C 0.0000000000 -0.9091485633 -1.1098241149 I 0.0000000000 0.0449814034 0.8093991531 Cl 0.0000000000 0.2330378918 -2.4552004714 H -0.8974705348 -1.5132309312 -1.1621741025 H 0.8974705348 -1.5132309312 -1.1621741025 H_substitution_W_TS 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.30443936 C 0.0000855322 1.0937167220 -0.9786931462 H -0.0007241491 2.2498583567 -0.0010344163 Cl -0.0000136301 -0.2724371896 -2.4744427275 I -0.0000010657 -0.0696968506 0.8040492454 H -0.9430724056 1.5374881839 -1.2679283095 H 0.9433909129 1.5373660863 -1.2675867808 H_substitution_Postmin 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.34020511 C -0.8989466658 0.0000077345 -1.1064391191 H -3.5313710177 -0.0000299026 0.8093674189 Cl 0.2291902409 -0.0000014336 -2.4630220429 I 0.0729982154 0.0000001287 0.8046716860 H -1.5043700612 -0.8969051034 -1.1518376596 H -1.5044308896 0.8968770613 -1.1518860014 I_substitution_W_TS 6 UMP2/AVDZ,I=AVDZ-PP ENERGY=-794.10293608 C 0.0000000000 0.0000000000 -1.2577680601 I -0.0000000000 0.0000000000 1.1292298838 Cl -0.0000000000 0.0000000000 -3.5030970489 H 1.0876392609 0.0000000000 -1.3238282214 H -0.5438196305 0.9419232301 -1.3238282214 H -0.5438196305 -0.9419232301 -1.3238282214 I_substitution_Postmin 6 RMP2/AVDZ,I=AVDZ-PP ENERGY=-794.16259433 C 0.0000000000 0.0000000000 -2.2982393894 I -0.0000000000 0.0000000000 1.4079174041 Cl 0.0000000000 0.0000000000 -4.0942786862 H 1.0419726915 0.0000000000 -1.9557069407 H -0.5209863457 0.9023748209 -1.9557069407 H -0.5209863457 -0.9023748209 -1.9557069407 I_substitution_FS_TS 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.33633452 C -1.7538867850 -0.0016273229 -1.3078121509 Cl 0.5501352828 0.0010567897 -2.0853309130 I 0.0588325857 0.0002932136 0.7389644679 H -1.7686257861 0.6444564983 -2.1687735317 H -2.2869520553 0.3645866634 -0.4472344621 H -1.8020970495 -1.0637398421 -1.4905983346 I_substitution_FS_Postmin 6 UCCSD(T)-F12B/AVTZ,I=AVTZ-PP ENERGY=-794.42172951 C -1.1709024862 0.0000682381 -2.6322055465 Cl 0.5809853119 -0.0000184581 -2.2839700987 I -0.0157343503 -0.0000001234 0.9514562724 H -1.2973506262 0.0876502198 -3.7063372056 H -1.6164527490 0.8452435356 -2.1178679889 H -1.5876436207 -0.9330421273 -2.2674729849