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Volumn 41, Issue 6, 2004, Pages 369-375

Uncertainty associated with virtual measurements from computational quantum chemistry models

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; CHEMISTRY; DATABASE SYSTEMS; MATHEMATICAL MODELS; MOLECULAR PHYSICS; STANDARDIZATION;

EID: 11044228523     PISSN: 00261394     EISSN: None     Source Type: Journal    
DOI: 10.1088/0026-1394/41/6/003     Document Type: Article
Times cited : (47)

References (20)
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    • (2000) J. Phys. Chem. A , vol.104 , pp. 9062-9080
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  • 7
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    • Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions: Energies and analytical gradients
    • Watts J D, Gauss J and Bartlett R J 1993 Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions: energies and analytical gradients J. Chem. Phys. 98 8718-33
    • (1993) J. Chem. Phys. , vol.98 , pp. 8718-8733
    • Watts, J.D.1    Gauss, J.2    Bartlett, R.J.3
  • 9
    • 0037460264 scopus 로고    scopus 로고
    • Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
    • Dutta A and Sherrill C D 2003 Full configuration interaction potential energy curves for breaking bonds to hydrogen: an assessment of single-reference correlation methods J. Chem. Phys. 118 1610-19
    • (2003) J. Chem. Phys. , vol.118 , pp. 1610-1619
    • Dutta, A.1    Sherrill, C.D.2
  • 10
    • 0031285833 scopus 로고    scopus 로고
    • Coupling between the convergence behavior of basis set and electron correlation: A quantitative study
    • Martin J M L 1997 Coupling between the convergence behavior of basis set and electron correlation: a quantitative study Theor. Chem. Acc. 97 227-31
    • (1997) Theor. Chem. Acc. , vol.97 , pp. 227-231
    • Martin, J.M.L.1
  • 12
    • 0001623207 scopus 로고
    • The heat of formation of NCO
    • East A L and Allen W D 1993 The heat of formation of NCO J. Chem. Phys. 99 4638-50
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    • East, A.L.1    Allen, W.D.2
  • 18
    • 11244326290 scopus 로고    scopus 로고
    • Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
    • Adamo C and Barone V 1998 Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models J. Chem. Phys. 108 664-75
    • (1998) J. Chem. Phys. , vol.108 , pp. 664-675
    • Adamo, C.1    Barone, V.2
  • 20
    • 0037168335 scopus 로고    scopus 로고
    • New empirical procedures for improving ab initio energetics
    • Irikura K K 2002 New empirical procedures for improving ab initio energetics J. Phys. Chem. A 106 9910-17
    • (2002) J. Phys. Chem. A , vol.106 , pp. 9910-9917
    • Irikura, K.K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.