Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Slow photoelectron velocity-map imaging spectroscopy of C2N−, C4N−, and C6N−

(2009) Etienne Garand et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies

(2009) Masahiro Ehara et al.   MOLECULAR PHYSICS

Detection of the CCP Radical (X2Πr) in IRC +10216: A New Interstellar Phosphorus-containing Species

(2008) D. T. Halfen et al.   ASTROPHYSICAL JOURNAL

A theoretical study of the spectroscopic properties of the ground and first excited electronic state of HS2

(2008) Kirk A. Peterson et al.   CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS