Supporting information II for the article "Barrier heights in quantum Monte Carlo with linear-scaling generalized-valence-bond wave functions." by F. Fracchia, C. Filippi and C. Amovilli. ------------------------------------------------------- OH ROH=0.96889819 ------------------------------------------------------- NH3 N 0.000000 0.000000 0.112890 H 0.000000 0.938024 -0.263409 H 0.812353 -0.469012 -0.263409 H -0.812353 -0.469012 -0.263409 ------------------------------------------------------- H2O O H,1,OH H,1,OH,2,HOH OH=0.95691441 HOH=104.51706026 ------------------------------------------------------- NH2 N H,1,RBH H,1,RBH,2,HBH RBH=1.02404748 HBH=103.15937043 ------------------------------------------------------- CH3 C H,1,CH H,1,CH,2,120. H,1,CH,2,120.,3,180.,0 CH=1.07731727 ------------------------------------------------------- CH4 C H,1,RCH H,1,RCH,2,109.471221 H,1,RCH,2,109.471221,3,109.471221,1 H,1,RCH,2,109.471221,3,109.471221,-1 RCH=1.08744517 ------------------------------------------------------- N N,1,r1 O,2,r2,1,180. r1=1.12056262 r2=1.1870483 ------------------------------------------------------- N2 N N,1,NN NN=1.09710935 ------------------------------------------------------- N2H n n 1 nn2 h 2 hn3 1 hnn3 nn2 1.1782 hn3 1.0465 hnn3 116.4892 ------------------------------------------------------- TS(NH2H2O) N -1.150816 -.043932 -.102559 O 1.179186 -.092696 -.010290 H -1.303185 -.547638 .766571 H -1.338913 .935808 .091854 H -.030687 -.153834 -.353184 H 1.295009 .814753 .294991 ------------------------------------------------------- TS(OHCH4) C -1.211487 .007968 .000407 O 1.293965 -.108694 .000133 H .009476 -.118020 .002799 H -1.525529 -.233250 1.010070 H -1.430665 1.033233 -.278082 H -1.552710 -.710114 -.737702 H 1.416636 .849894 -.000591 ------------------------------------------------------- TS(NH2CH4) C -1.260750 -0.000006 0.012291 N 1.313255 -0.000005 -0.136782 H -1.583987 0.908538 -0.484744 H -1.463672 -0.004573 1.077302 H -1.584748 -0.903880 -0.492700 H 0.043108 -0.000064 -0.151692 H 1.480459 0.805577 0.467751 H 1.480557 -0.805524 0.467808 ------------------------------------------------------- TS(N2OH) H -.303286 -1.930712 .000000 O -.861006 -.621526 .000000 N .000000 .257027 .000000 N 1.027333 .729104 .000000 ------------------------------------------------------- TS(N2H) n n 1 nn2 h 2 hn3 1 hnn3 nn2 1.122811 hn3 1.430583