Singlet–triplet competition in the low-lying energy states of C4O4−n S n (n = 1–3) molecules

Diradicals

(2013) Manabu Abe   CHEMICAL REVIEWS

Like (CO)4, Do (CS)4and (CSe)4Have a Triplet Ground State?

(2013) Xiaoguang Bao et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Ground State of (CS)4 Is Different from That of (CO)4: An Experimental Test of a Computational Prediction by Negative Ion Photoelectron Spectroscopy

(2013) Jian Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Negative Ion Photoelectron Spectroscopy Confirms the Prediction that (CO)5 and (CO)6 Each Has a Singlet Ground State

(2013) Xiaoguang Bao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why Is (SiO)4 Calculated To Be Tetrahedral, Whereas (CO)4 Is Square Planar? A Molecular Orbital Analysis

(2013) Sebastian Kozuch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

What role has organic chemistry played in the development of molecule-based magnets?

(2013) Hiizu Iwamura   POLYHEDRON

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Probing the Low-Lying Electronic States of Cyclobutanetetraone (C4O4) and Its Radical Anion: A Low-Temperature Anion Photoelectron Spectroscopic Approach

(2012) Jin-Chang Guo et al.   Journal of Physical Chemistry Letters

Molecular Orbitals of the Oxocarbons (CO)n, n = 2–6. Why Does (CO)4 Have a Triplet Ground State?

(2012) Xiaoguang Bao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Development of approximately spin projected energy derivatives for biradical systems

(2010) Y. Kitagawa et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?

(2009) Toru Saito et al.   CHEMICAL PHYSICS

Transition state optimization based on approximate spin-projection (AP) method

(2009) T. Saito et al.   CHEMICAL PHYSICS LETTERS

Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2and singlet O2

(2009) Yasutaka Kitagawa et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Calculations of the Relative Energies of the2B1gand2A2uStates of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a3B2uGround State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4†

(2009) Xin Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations

(2009) Xin Zhou et al.   MOLECULAR PHYSICS

Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method

(2008) T. Saito et al.   CHEMICAL PHYSICS LETTERS