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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

e
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