✦ LIBER ✦

Gaussian-3 theory using density functional geometries and zero-point energies

✍ Scribed by Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan

Book ID: 118139546
Publisher: American Institute of Physics
Year: 1999
Tongue: English
Weight: 354 KB
Volume: 110
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.478676

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Gaussian-3X (G3X) theory: Use of improve

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets

✍ Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan; Pople, John A. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 245 KB

Computation of geometries and frequencie

Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

The results of computational studies of the structures, energies, dipole moments, and infrared spectra for singlet and triplet nitromethane are presented. Five Ž . Ž . different hybrid B HandH, BHandHLYP, B3LYP, B3P86 and B3PW91 , local SVWN , Ž . Ž . and nonlocal BLYP density functional theory DFT

Modification of the gaussian−2 theoretic

Modification of the gaussian−2 theoretical model: The use of coupled-cluster energies, density-functional geometries, and frequencies

✍ Mebel, A. M.; Morokuma, K.; Lin, M. C. 📂 Article 📅 1995 🏛 American Institute of Physics 🌐 English ⚖ 380 KB

Application of density functional theory

Application of density functional theory /Hartree-Fock hybrid methods. Geometries and bond dissociation energies of Al+ complexes

✍ Detlef Stöckigt 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 406 KB

A mixture of Hartree-Fock exchange and density functional theory exchange-correlation treatment has been applied to determine the geometry and bond dissociation energies (BDEs) of cationic AI+-X complexes (X = CH 3, NH 3, H20, OH, HF, HCN, HNC, CO, CN, CH20, CO 2, N 2, O z, and F2). By using the loc

Assessment of Gaussian-3 and density-fun

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

✍ Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 616 KB

Ab initio and density functional theory

Ab initio and density functional theory study on the geometries, energies, and vibrational spectra of the conformations of 3-methyl-3-penten-2-one

✍ Shucheng Xu; Chengdong Wang; Guohe Sha; Jinchun Xie; Zhong-Zhi Yang 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 188 KB