Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods

(2010) Toru Saito et al.   CHEMICAL PHYSICS LETTERS

UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems

(2010) Satomich Nishihara et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Singlet and triplet potential surfaces for the O2+C2H4 reaction

(2010) Kyoyeon Park et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Structure and Spectroscopy of Oxyallyl: A Theoretical Study

(2010) Vadim Mozhayskiy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

(2010) Toru Saito et al.   MOLECULAR PHYSICS

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

(2010) Satomichi Nishihara et al.   MOLECULAR PHYSICS

The Lowest Singlet and Triplet States of the Oxyallyl Diradical

(2009) Takatoshi Ichino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods

(2009) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of the Relative Energies of the Low-Lying Electronic States of 2-Methylenedihydrophenalene-1,3-diyl: Effects of a 1,8-Naphtho Bridging Group on Trimethylenemethane and of a Vinylidene Bridging Group on 1,8-Naphthoquinodimethane

(2009) Hao Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

O(3P) + C2H4Potential Energy Surface: Study at the Multireference Level†

(2009) Aaron C. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

(2008) Ondřej Demel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals

(2008) Jun Shen et al.   JOURNAL OF PHYSICAL CHEMISTRY A