diff --git a/Ref/Molecules/BeH.xyz b/Ref/Molecules/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/Ref/Molecules/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/Ref/Molecules/C2H2.xyz b/Ref/Molecules/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/Ref/Molecules/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +C +C,1,CC +X,2,1.,1,90. +H,2,CH,3,90.,1,180.,0 +X,1,1.,2,90.,3,180.,0 +H,1,CH,5,90.,2,180.,0 + +CC=1.1989086 +CH=1.06216907 diff --git a/Ref/Molecules/C2H4.xyz b/Ref/Molecules/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/Ref/Molecules/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +C +C,1,RCC +H,1,RCH,2,HCC +H,1,RCH,2,HCC,3,180.,0 +H,2,RCH,1,HCC,3,0.,0 +H,2,RCH,1,HCC,3,180.,0 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/Ref/Molecules/C2H6.xyz b/Ref/Molecules/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/Ref/Molecules/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +C +C,1,AA +H,1,AH,2,HAA +H,1,AH,2,HAA,3,120.,0 +H,1,AH,2,HAA,3,-120.,0 +H,2,AH,1,HAA,3,180.,0 +H,2,AH,1,HAA,6,120.,0 +H,2,AH,1,HAA,6,-120.,0 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/Ref/Molecules/CH.xyz b/Ref/Molecules/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/Ref/Molecules/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/Ref/Molecules/CH2_1A1.xyz b/Ref/Molecules/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/Ref/Molecules/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/Ref/Molecules/CH2_3B1.xyz b/Ref/Molecules/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/Ref/Molecules/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/Ref/Molecules/CH3.xyz b/Ref/Molecules/CH3.xyz new file mode 100644 index 0000000..094bd8b --- /dev/null +++ b/Ref/Molecules/CH3.xyz @@ -0,0 +1,6 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 +CH=1.08130823 diff --git a/Ref/Molecules/CH3Cl.xyz b/Ref/Molecules/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/Ref/Molecules/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +C +Cl,1,CCl +H,1,CH,2,HCCl +H,1,CH,2,HCCl,3,120.,0 +H,1,CH,2,HCCl,3,240.,0 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/Ref/Molecules/CH3SH.xyz b/Ref/Molecules/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/CH4.xyz b/Ref/Molecules/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/Ref/Molecules/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/Ref/Molecules/CH4O.xyz b/Ref/Molecules/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/CN.xyz b/Ref/Molecules/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/Ref/Molecules/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/Ref/Molecules/CO.xyz b/Ref/Molecules/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/Ref/Molecules/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/Ref/Molecules/CO2.xyz b/Ref/Molecules/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/Ref/Molecules/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/Ref/Molecules/CS.xyz b/Ref/Molecules/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/Ref/Molecules/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/Ref/Molecules/Cl2.xyz b/Ref/Molecules/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/Ref/Molecules/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/Ref/Molecules/ClF.xyz b/Ref/Molecules/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/Ref/Molecules/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/Ref/Molecules/ClO.xyz b/Ref/Molecules/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/Ref/Molecules/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/Ref/Molecules/F2.xyz b/Ref/Molecules/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/Ref/Molecules/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/Ref/Molecules/H2CO.xyz b/Ref/Molecules/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/Ref/Molecules/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/Ref/Molecules/H2O.xyz b/Ref/Molecules/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/Ref/Molecules/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/Ref/Molecules/H2O2.xyz b/Ref/Molecules/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/Ref/Molecules/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/Ref/Molecules/H2S.xyz b/Ref/Molecules/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/Ref/Molecules/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/Ref/Molecules/H3COH.xyz b/Ref/Molecules/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/Ref/Molecules/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +C +O,1,AB +H,1,AH3,2,H3AB +H,2,BH9,1,H9BA,3,180.,0 +X,1,1.,2,BAH12,3,180.,0 +H,1,AH1,5,H1AH2,2,90.,0 +H,1,AH1,5,H1AH2,2,-90.,0 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/Ref/Molecules/H3CSH.xyz b/Ref/Molecules/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/Ref/Molecules/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +C +S,1,CS +H,2,SH,1,CSH +H,1,CHA,2,HACS,3,180.,0 +X,1,1.,2,XCS,3,0.,0 +H,1,CHB,5,HALF,2,90.,0 +H,1,CHB,5,HALF,2,-90.,0 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/Ref/Molecules/HCN.xyz b/Ref/Molecules/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/Ref/Molecules/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/Ref/Molecules/HCO.xyz b/Ref/Molecules/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/Ref/Molecules/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/Ref/Molecules/HCl.xyz b/Ref/Molecules/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/Ref/Molecules/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/Ref/Molecules/HF.xyz b/Ref/Molecules/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/Ref/Molecules/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/Ref/Molecules/HOCl.xyz b/Ref/Molecules/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/Ref/Molecules/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/Ref/Molecules/Li2.xyz b/Ref/Molecules/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/Ref/Molecules/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/Ref/Molecules/LiF.xyz b/Ref/Molecules/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/Ref/Molecules/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/Ref/Molecules/LiH.xyz b/Ref/Molecules/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/Ref/Molecules/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/Ref/Molecules/N2.xyz b/Ref/Molecules/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/Ref/Molecules/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/Ref/Molecules/N2H4.xyz b/Ref/Molecules/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/Ref/Molecules/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +N +N,1,AA +H,1,AH4,2,H4AA +H,1,AH5,2,H5AA,3,H4AH5,1 +H,2,AH4,1,H4AA,3,H4AAH7,0 +H,2,AH5,1,H5AA,5,H4AH5,1 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/Ref/Molecules/NH.xyz b/Ref/Molecules/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/Ref/Molecules/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/Ref/Molecules/NH2.xyz b/Ref/Molecules/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/Ref/Molecules/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/Ref/Molecules/NH3.xyz b/Ref/Molecules/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/Ref/Molecules/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +N +X,1,1. +H,1,RNH,2,XNH +H,1,RNH,2,XNH,3,120.,0 +H,1,RNH,2,XNH,3,240.,0 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/Ref/Molecules/NO.xyz b/Ref/Molecules/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/Ref/Molecules/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/Ref/Molecules/Na2.xyz b/Ref/Molecules/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/Ref/Molecules/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/Ref/Molecules/NaCl.xyz b/Ref/Molecules/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/Ref/Molecules/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/Ref/Molecules/O2.xyz b/Ref/Molecules/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/Ref/Molecules/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/Ref/Molecules/OH.xyz b/Ref/Molecules/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/Ref/Molecules/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/Ref/Molecules/P2.xyz b/Ref/Molecules/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/Ref/Molecules/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/Ref/Molecules/PH2.xyz b/Ref/Molecules/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/Ref/Molecules/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/Ref/Molecules/PH3.xyz b/Ref/Molecules/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/Ref/Molecules/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +P +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.42205572 +BETA=122.9486097 diff --git a/Ref/Molecules/S2.xyz b/Ref/Molecules/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/Ref/Molecules/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/Ref/Molecules/SO.xyz b/Ref/Molecules/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/Ref/Molecules/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/Ref/Molecules/SO2.xyz b/Ref/Molecules/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/Ref/Molecules/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/Ref/Molecules/Si2.xyz b/Ref/Molecules/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/Ref/Molecules/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/Ref/Molecules/Si2H6.xyz b/Ref/Molecules/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/Ref/Molecules/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +Si +Si,1,R +H,1,SIH,2,SICC +H,1,SIH,2,SICC,3,120.,0 +H,1,SIH,2,SICC,3,-120.,0 +H,2,SIH,1,SICC,3,180.,0 +H,2,SIH,1,SICC,6,120.,0 +H,2,SIH,1,SICC,6,-120.,0 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/Ref/Molecules/SiH2_1A1.xyz b/Ref/Molecules/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/Ref/Molecules/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/Ref/Molecules/SiH2_3B1.xyz b/Ref/Molecules/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/Ref/Molecules/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/Ref/Molecules/SiH3.xyz b/Ref/Molecules/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/Ref/Molecules/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +Si +X,1,1. +H,1,R,2,BETA +H,1,R,2,BETA,3,120.,0 +H,1,R,2,BETA,3,-120.,0 + +R=1.48480778 +BETA=107.89090342 diff --git a/Ref/Molecules/SiH4.xyz b/Ref/Molecules/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/Ref/Molecules/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/Ref/Molecules/SiO.xyz b/Ref/Molecules/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/Ref/Molecules/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/Ref/data_HF_LDA_VTZ b/Ref/Molecules/atomization_energies similarity index 100% rename from Ref/data_HF_LDA_VTZ rename to Ref/Molecules/atomization_energies diff --git a/Ref/Molecules/bla b/Ref/Molecules/bla new file mode 100644 index 0000000..d64090e --- /dev/null +++ b/Ref/Molecules/bla @@ -0,0 +1,57 @@ +pouet=" +BeH +C2H2 +C2H4 +C2H6 +CH +CH2_1A1 +CH2_3B1 +CH3 +CH3Cl +CH4 +CN +CO +CO2 +CS +Cl2 +ClF +ClO +F2 +H2CO +H2O +H2O2 +H2S +H3COH +H3CSH +HCN +HCO +HCl +HF +HOCl +Li2 +LiF +LiH +N2 +N2H4 +NH +NH2 +NH3 +NO +Na2 +NaCl +O2 +OH +P2 +PH2 +PH3 +S2 +SO +SO2 +Si2 +Si2H6 +SiH2_1A1 +SiH2_3B1 +SiH3 +SiH4 +SiO +" diff --git a/Ref/atomization_energies b/Ref/atomization_energies new file mode 100644 index 0000000..d16d086 --- /dev/null +++ b/Ref/atomization_energies @@ -0,0 +1,56 @@ + val full +BeH 212.50 212.50 +C2H2 1685.16 1695.79 +C2H4 2348.65 2358.75 +C2H6 2971.49 2981.64 +CH 350.91 351.60 +CH2_1A1 755.71 757.45 +CH2_3B1 793.88 797.23 +CH3 1282.77 1287.21 +CH3Cl 1650.66 1656.17 +CH4 1752.56 1757.82 +CN 753.39 758.56 +CO 1083.14 1087.57 +CO2 1625.87 1633.95 +CS 715.40 719.47 +Cl2 247.16 248.22 +ClF 261.80 262.43 +ClO 270.00 271.20 +F2 162.15 162.31 +H2CO 1561.51 1567.43 +H2O 973.05 974.94 +H2O2 1124.05 1126.34 +H2S 766.92 768.72 +H3COH 2141.49 2147.84 +H3CSH 4016.15 4038.49 +HCN 1303.41 1310.97 +HCO 1164.33 1169.59 +HCl 448.52 449.58 +HF 592.09 593.02 +HOCl 693.67 695.38 +Li2 101.24 101.24 +LiF 583.12 583.99 +LiH 242.27 242.27 +N2 951.59 955.82 +N2H4 1827.15 1832.69 +NH 346.38 347.02 +NH2 761.30 762.95 +NH3 1242.94 1245.99 +NO 636.75 639.28 +Na2 71.55 71.78 +NaCl 411.98 412.96 +O2 504.36 505.88 +OH 447.50 448.30 +P2 485.14 489.29 +PH2 644.21 645.47 +PH3 1010.33 1012.24 +S2 431.42 433.94 +SO 526.33 528.72 +SO2 1086.86 1091.61 +Si2 431.42 433.94 +Si2H6 2626.11 2631.54 +SiH2_1A1 642.99 643.11 +SiH2_3B1 557.56 555.72 +SiH3 954.30 953.44 +SiH4 1358.08 1357.91 +SiO 804.83 809.19