Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

P Carbonniere, T Lucca, C Pouchan… - Journal of …, 2005 - Wiley Online Library
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …
被引用次数：204 相关文章

Vibrational computations beyond the harmonic approximation: performances of the B3LYP functional for semirigid molecules

P Carbonniere, T Lucca, C Pouchan, N Rega… - JOURNAL OF …, 2005 - iris.unina.it
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …
[PDF] academia.edu

[PDF][PDF] Vibrational Computations Beyond the Harmonic Approximation: Performances of the B3LYP Density Functional for Semirigid Molecules

P CARBONNIERE, T LUCCA, C POUCHAN, N REGA… - 2005 - academia.edu
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules

P Carbonniere, T Lucca, C Pouchan… - Journal of …, 2005 - pubmed.ncbi.nlm.nih.gov
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules.

P Carbonniere, T Lucca, C Pouchan… - Journal of …, 2005 - europepmc.org
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Vibrational computations beyond the harmonic approximation: performances of the B3LYP functional for semirigid molecules

P Carbonniere, T Lucca, C Pouchan, N Rega… - JOURNAL OF …, 2005 - ricerca.sns.it
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

P Carbonnière, T Lucca, C Pouchan, N Rega… - Journal of …, 2005 - hal.science
The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

[引用][C] Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules

P CARBONNIERE, T LUCCA, C POUCHAN… - Journal of computational …, 2005 - Wiley