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["file:","supp-0.1%.xls"]
["unit","cm-1","cm-1","cm-1",null,"Scheme"]
["molecule","we_obs","We_cal","cal-obs","(cal-obs)%","{A2+B2}"]
["(As P)",604.04,603.4811124,-0.5588876,-0.09252493212370043,"{AsAs+ P P}"]
["Molecule","We_obs","We_cal","Calc.-obs.","(cal-obs)%","AB{AX+BY-XY}"]
["(BrCs)",149.66,149.6698624,0.0098624,0.006589870372845116,"{Br K+Cs F- K F}"]
["( HSi)",2042.5229,2042.381289,-0.141611,-0.006933141361597463,"{ H B+Si F- B F}"]
["( KBr)",213,212.9850273,-0.0149727,-0.0070294366197183105,"{ K F+BrCs- FCs}"]
["( H B)",2366.7296,2366.9386733,0.2090733,0.008833848192881855,"{ HSi+ B F-Si F}"]
["(BrSr)",216.5,216.5248992,0.0248992,0.011500785219399538,"{BrLi+SrCl-LiCl}"]
["(LiBr)",563.1,563.0321358,-0.0678642,-0.012051891315929673,"{LiCl+BrSr-ClSr}"]
["( FCs)",352.56,352.5167412,-0.0432588,-0.01226991150442478,"{ F K+CsBr- KBr}"]
["(ClSr)",302.3,302.2592363,-0.0407637,-0.013484518690043003,"{ClLi+SrBr-LiBr}"]
["( FSi)",837.32507,837.4385622,0.1134922,0.01355413853785603,"{ F B+Si H- B H}"]
["( F K)",428,428.0594888,0.0594888,0.013899252336448597,"{ FCs+ KBr-CsBr}"]
["(LiCl)",642.95453,643.0461899,0.0916599,0.01425604700226624,"{LiBr+ClSr-BrSr}"]
["( HAl)",1682.37474,1682.0967099,-0.2780301,-0.016526050551614914,"{ HGa+Al O-Ga O}"]
["( OCu)",640.17,640.3173817,0.1473817,0.023022275333114645,"{ O H+Cu F- H F}"]
["( B F)",1402.15865,1401.8305525,-0.3280975,-0.02339945625981767,"{ B H+ FSi- HSi}"]
["( HGa)",1605,1605.37931,0.37931,0.02363302180685358,"{ HAl+Ga O-Al O}"]
["( FCu)",622.65,622.4949327,-0.1550673,-0.024904408576246685,"{ F H+Cu O- H O}"]
["( IBa)",152.3,152.2600151,-0.0399849,-0.026254038082731447,"{ ISr+BaBr-SrBr}"]
["(Br I)",269,269.0711897,0.0711897,0.026464572490706318,"{BrBr+ I H-Br H}"]
["(Sr I)",174.1,174.1469754,0.0469754,0.02698184951177484,"{SrBr+ IBa-BrBa}"]
["(BrAg)",247.7,247.7692533,0.0692533,0.02795853855470327,"{Br I+AgCl- ICl}"]
["(NaCl)",364.6842,364.5714033,-0.1127967,-0.030929966255735786,"{Na O+ClLi- OLi}"]
["(BrBa)",193.8,193.8626242,0.0626242,0.03231382868937049,"{BrSr+Ba I-Sr I}"]
["(BrSr)",216.5,216.4277327,-0.0722673,-0.03337981524249423,"{BrBa+Sr I-Ba I}"]
["( SBi)",408.71,408.5648109,-0.1451891,-0.03552374544297913,"{ SAl+Bi O-Al O}"]
["(CuBr)",314.8,314.915659,0.115659,0.03674047013977128,"{CuCl+BrBr-ClBr}"]
["( ONa)",492.3,492.4888995,0.1888995,0.03837081048141377,"{ OLi+NaCl-LiCl}"]
["(LiCl)",642.95453,643.2152259,0.2606959,0.04054655311317271,"{Li O+ClNa- ONa}"]
["(Al S)",617.1169,617.3809683,0.2640683,0.04279064468984725,"{Al O+ SBi- OBi}"]
["(BrBr)",325.321,325.1773174,-0.1436826,-0.04416640794784228,"{BrCu+BrCl-CuCl}"]
["( OGa)",767.5,767.147414,-0.352586,-0.04593954397394137,"{ OAl+Ga H-Al H}"]
["(BrRb)",169.46,169.3796853,-0.0803147,-0.047394488374837715,"{BrLi+RbCl-LiCl}"]
["(ClAg)",343.49,343.3224381,-0.1675619,-0.048782177064834495,"{Cl H+AgBr- HBr}"]
["( IAu)",215.77,215.6610205,-0.1089795,-0.05050725309357186,"{ I H+AuAu- HAu}"]
["(AuAu)",190.9,190.9964498,0.0964498,0.05052372970141435,"{Au I+Au H- I H}"]
["(ClRb)",228,228.1186341,0.1186341,0.052032499999999995,"{ClLi+RbBr-LiBr}"]
["(Li O)",814.64,814.1980846,-0.4419154,-0.05424671020327998,"{LiCl+ ONa-ClNa}"]
["(BrRb)",169.46,169.3679594,-0.0920406,-0.0543140564144931,"{BrSr+RbCl-SrCl}"]
["( OBi)",692.4,692.7787714,0.3787714,0.054704130560369726,"{ OAl+Bi S-Al S}"]
["( OAl)",979.4852,980.05294,0.56774,0.05796310143328353,"{ OGa+Al H-Ga H}"]
["( H O)",3737.761,3735.5827928,-2.1782072,-0.05827572174892938,"{ H F+ OCu- FCu}"]
["(ClRb)",228,228.1359837,0.1359837,0.05964197368421053,"{ClSr+RbBr-SrBr}"]
["(CuAu)",250,249.8426414,-0.1573586,-0.06294343999999999,"{Cu S+Au F- S F}"]
["(Li I)",498.16,497.8301243,-0.3298757,-0.06621882527701943,"{Li H+ IMg- HMg}"]
["(SeTe)",316,315.790342,-0.209658,-0.06634746835443038,"{SeSe+TeBr-SeBr}"]
["( HLi)",1405.49805,1406.4820834,0.9840334,0.07001314587380608,"{ HMg+Li I-Mg I}"]
["( STe)",471.18,470.8440198,-0.3359802,-0.07130612504775245,"{ S H+Te O- H O}"]
["( H F)",4138.4,4141.3901487,2.9901487,0.07225373815967524,"{ H O+ FCu- OCu}"]
["( OAl)",979.4852,978.7618573,-0.7233427,-0.07384927306711729,"{ OBi+Al S-Bi S}"]
["( HAu)",2305.50082,2303.7743044,-1.7265156,-0.07488679184247699,"{ H I+AuAu- IAu}"]
["( H I)",2309,2310.7334948,1.7334948,0.07507556517973148,"{ HAu+ IAu-AuAu}"]
["( SCu)",415,415.3206642,0.3206642,0.07726848192771084,"{ S F+CuAu- FAu}"]
["( HBi)",1636,1634.7242252,-1.2757748,-0.07798134474327628,"{ HSi+BiCl-SiCl}"]
["(AsSb)",343,342.7320193,-0.2679807,-0.07812848396501458,"{As F+Sb P- F P}"]
["(BrRb)",169.46,169.5930454,0.1330454,0.07851138911837602,"{BrNa+RbCl-NaCl}"]
["(Mg I)",316,316.2560425,0.2560425,0.08102610759493671,"{Mg H+ ILi- HLi}"]
["(LiBr)",563.1,563.5651202,0.4651202,0.08259992896465991,"{LiCl+BrRb-ClRb}"]
["(ClBi)",308.4,308.655866,0.255866,0.0829656290531777,"{ClSi+Bi H-Si H}"]
["(ClRb)",228,227.8042641,-0.1957359,-0.08584907894736842,"{ClNa+RbBr-NaBr}"]
["( HMg)",1492.7763,1491.4853952,-1.2909048,-0.08647677485233388,"{ HLi+Mg I-Li I}"]
["( PSb)",500.07,500.5137862,0.4437862,0.0887448157257984,"{ P F+SbAs- FAs}"]
["( H S)",2696.2475,2698.650574,2.403074,0.08912661022402432,"{ H O+ STe- OTe}"]
["(BrSr)",216.5,216.6955638,0.1955638,0.09032969976905313,"{BrRb+SrCl-RbCl}"]
["(AuAu)",190.9,191.0725648,0.1725648,0.09039539025667889,"{Au F+AuCl- FCl}"]
["(AgAu)",198.22,198.0383626,-0.1816374,-0.09163424477852891,"{AgCl+AuCl-ClCl}"]
["( HRb)",936.94,937.8098915,0.8698915,0.09284388541422076,"{ H K+RbCl- KCl}"]
["(CuAg)",231.8,232.0206678,0.2206678,0.09519749784296806,"{CuAu+AgAg-AuAg}"]
["(BrAg)",247.7,247.4618558,-0.2381442,-0.0961421881308034,"{Br H+Ag I- H I}"]
["(LiCl)",642.95453,642.3282719,-0.6262581,-0.0974031709520734,"{LiBr+ClRb-BrRb}"]
["( H K)",983.6,982.6101722,-0.9898278,-0.10063316388775927,"{ HRb+ KCl-RbCl}"]
[]
["molecule","obs","cal","cal-obs","(cal-obs)%","AC{AA+BC-BB}"]
["(Pt H)",2294.68,2294.6940055,0.0140055,0.0006103465406941273,"{PtPt+ N H- N N}"]
["( N H)",3282.72,3282.6815565,-0.0384435,-0.00117108678169323,"{ N N+Pt H-PtPt}"]
["( ICu)",264.5,264.5221022,0.0221022,0.008356219281663515,"{ I I+BrCu-BrBr}"]
["(RbLi)",195.1839246,195.2019296,0.018005,0.009224632631451863,"{RbRb+ HLi- H H}"]
["(BrCu)",314.8,314.7689994,-0.0310006,-0.009847712833545108,"{BrBr+ ICu- I I}"]
["(SbBi)",220,219.9624778,-0.0375222,-0.017055545454545455,"{SbSb+ FBi- F F}"]
["(BrCl)",444,444.0873308,0.0873308,0.0196690990990991,"{BrBr+AuCl-AuAu}"]
["( FBi)",511,511.1069669,0.1069669,0.020932857142857142,"{ F F+SbBi-SbSb}"]
["(BiSb)",220,220.0475136,0.0475136,0.021597090909090913,"{BiBi+ PSb- P P}"]
["(Ag I)",206.52,206.5829612,0.0629612,0.030486732519852795,"{AgAg+Cl I-ClCl}"]
["( PSb)",500.07,499.8905096,-0.1794904,-0.03589305497230388,"{ P P+BiSb-BiBi}"]
["( O N)",1904.1346,1902.9747849,-1.1598151,-0.060910352660993615,"{ O O+ C N- C C}"]
["( C N)",2068.648,2069.9374991,1.2894991,0.062335356232669836,"{ C C+ O N- O O}"]
["( B O)",1885.286,1884.0911569,-1.1948431,-0.06337728599268226,"{ B B+Zr O-ZrZr}"]
["( HLi)",1405.49805,1404.5848047,-0.9132453,-0.06497663230482605,"{ H H+RbLi-RbRb}"]
["( V O)",1011,1010.2841022,-0.7158978,-0.07081086053412464,"{ V V+ W O- W W}"]
["(Zr O)",969.7,968.9790441,-0.7209559,-0.07434834484892233,"{ZrZr+ B O- B B}"]
["(ClCu)",415.29,415.6032882,0.3132882,0.0754384165282092,"{ClCl+ OCu- O O}"]
["( W O)",1059.9,1060.9334047,1.0334047,0.09750020756675157,"{ W W+ V O- V V}"]