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database, equilibrium constant and binding energy Date: 2007/09/26 16:00 Name: H. Kino I upload equilibrium constants and binding energies of simple molecules. I also add the results in g03. VPS and PAO: ver. 2006 optmethod = diis H6.5-s5p5d3 H_PBE cell=15.0^3 AU, 200Ry H -0.480973093591 au H2 -1.20793 au BE .2459838 au r .75368 ang H5.5-s5p5d3 H_PBE, cell=15.0^3 au, 200Ry H -0.478113940557 au H2 -1.20832 au BE .252092118886 au r .74616 ang C6.5-s5p5d3 C_PBE, cell=15.0^3 Ang, 200Ry C -5.48125 au C2 -11.27728 au BE .31478 au r 1.27516 ang N6.5-s5p5d3 N_PBE, cell=15.0^3 Ang, 200Ry N -10.073296604327 au N2 -20.49504 au BE .348446791346 au r 1.11518 ang O6.5-s5p5d3 O_PBE, cell=15.0^3 Ang, 200Ry O -16.04535 au O2 -32.30330 au BE= .21260 au r=1.25460 ang comment: triplet Cl7.5-s5p5d3 Cl_PBE, cell=15.0^3 Ang, 200Ry Cl -15.266477647972 au Cl2 -30.622980813519 au BE .090025517575 au r 2.0612 ang Ca10.0-s5p5d3 Ca_PBE, cell=15.0^3 Ang, 200Ry Ca -37.617605590278 au Ca2 -75.241369448233 au BE .006158267677 au r 4.160 ang C C6.5-s5p5d3 C_PBE H H6.5-s5p5d3 H_PBE, 15.0^3 Ang, 200Ry CH4 -8.28356 au r 1.071848397 ang BE .878417625636 au C C6.5-s5p5d3 C_PBE H H6.5-s5p5d3 H_PBE, 25.0^3 AU, 200Ry C2H2 -12.76540 au r_CC 1.19762 r_CH 1.06005 BE .840953812818 au O O6.5-s5p5d3 O_PBE H H6.5-s5p5d3 H_PBE, 15.0^2 ang, 200Ry H2O -17.46085 au r_OH 0.967 ang 108.3 BE .453553812818 au BE = -E(XYZ) + E(X) + E(Y) +E(Z), and so on. It is hard to converge atomic geometry using big basis set, such as s5p5d3... -------------------------------------------------- Gaussian03, XC=PBEPBE 6-31G(d,p) 6-311+G(d,p) H -.497430908330 au -.499618064832 au H2 -1.16197471550 au -1.16585187599 au BE .167112898840 au .166615746326 au r .750052 ang .751900 ang C -37.7074046053 au C2 -75.7395214331 au BE .3247122225 au r 1.416132 ang comment: use scf(qc) N -54.4709116500 au -54.4880965849 au N2 -109.405298243 au -109.439428385 au BE .4634749430 au .4632352152 au r 1.116784 ang 1.107220 ang O -74.9737797595 au -75.0033609885 au O2 -150.180603697 au -150.229513783 au BE .2330441780 au .2227918060 au r 1.228342 ang 1.219672 ang comment: triplet Cl -459.927099418 au -459.957537174 au Cl2 -919.946616614 au -920.005957586 au BE .092417778 au .090883238 au r 2.042304 ang 2.053398 ang Ca -677.289019872 au -677.328937339 au Ca2 -1354.58407821 au -1354.66616953 au BE .006038466 au .008294852 au r 4.333194 ang 4.156986 ang CH4 -40.4499144291 au r 1.098725407 ang BE .752786190480 au C2H2 -77.2184531364 au r_CC 1.216030 ang r_CH 1.073277 ang BE .808782109140 C2H4 -78.4720844518 au r_CC 1.338686 ang r_CH 1.094443 ang C2H6 -79.7065426309 au r_CC 1.531370 ang r_CH 1.102497 ang NH3 -56.4702123817 au r 1.005020 ang H2O -76.3332166477 au -76.3724087032 au r .9731105 ang .970023050 ang ang 102.8 deg 104.2 deg BE .364575071540 au

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