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BLYP/B3LYP

Atom n d"s2 Point group Occupation dn+1s1 Point group Occupation LSD BLYP B3LYP Exp.a... [Pg.172]

Molecule Accurate SVWN SVWN SVWN SVWN BLYP BLYP BLYP B3LYP B77-1 HCTH(AC) LB94... [Pg.206]

Barrier Exp.a G2 HF SVWN SLYP BVWN BLYP B3LYP... [Pg.256]

Notes CCSD(T) coupled cluster method. BLYP, B3LYP, mPWPW91, and TPSS Various density functional theory-based methods. [Pg.267]

BHandH < LSDA BHand HLYP BLYP B3LYP B3PW91 B3P86 PBEIPBE. [Pg.188]

Scherlis and Estrin [45] have compared HF, BP86, BLYP, B3LYP, and BHandHLYP calculations on iron atoms and iron-porphyrin systems, and found that the pure functionals overestimate the stability of low-spin states, whereas HF favours the high-spin states. [Pg.173]

A comparison of calculated and experimental ionization energies shows that AMI [9a] and PM3 [9b] perform better than ab initio (STO-3G, 3-21 G, 6-31G, 6-31-l-G ) and DFT (B3PW91, BLYP, B3LYP, B3P86) calculations, see P. Politzer, F. Abu-Awwad, Theor. Chem. Acc. 1998, 99, 83-87. [Pg.706]

Bond Length(A) CASSCF 6-311G(2d,p) 6-31G(d) UHF UMP2 DF Theory SVWN BLYP B3LYP B3P86... [Pg.661]

Potential/ HF/ LDA/ LB94/ BLYP/ B3LYP/ B3LYP/ B3LYP/ PBE/ CCSD Expt. [Pg.188]

See other pages where BLYP/B3LYP is mentioned: [Pg.151]    [Pg.158]    [Pg.159]    [Pg.160]    [Pg.210]    [Pg.247]    [Pg.248]    [Pg.259]    [Pg.262]    [Pg.569]    [Pg.156]    [Pg.662]    [Pg.759]    [Pg.294]    [Pg.135]    [Pg.142]    [Pg.143]    [Pg.144]    [Pg.194]    [Pg.233]    [Pg.234]    [Pg.245]    [Pg.248]    [Pg.180]    [Pg.163]    [Pg.388]    [Pg.338]    [Pg.62]    [Pg.109]    [Pg.53]    [Pg.132]    [Pg.188]    [Pg.189]    [Pg.190]    [Pg.191]   
See also in sourсe #XX -- [ Pg.10 ]



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B3LYP

BLYP

BLYP and B3LYP functionals

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