Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†

Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Cited By ~ 12

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species

Physical Chemistry Chemical Physics ◽

10.1039/c1cp20206e ◽

2011 ◽

Vol 13 (17) ◽

pp. 7921 ◽

Cited By ~ 20

Author(s):

Peter Botschwina ◽

Rainer Oswald ◽

Guntram Rauhut

Keyword(s):

Related Species ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Anharmonic frequencies of [F,C,N,X] isomers (X=O,S) obtained from explicitly correlated coupled-cluster calculations

Chemical Physics ◽

10.1016/j.chemphys.2011.06.015 ◽

2011 ◽

Vol 387 (1-3) ◽

pp. 1-4 ◽

Cited By ~ 7

Author(s):

V.-M. Rodriguez-Betancourtt ◽

V.-M. Quezada-Navarro ◽

M. Neff ◽

G. Rauhut

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Anharmonic Frequencies ◽

Explicitly Correlated ◽

Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

Journal of Chemical Theory and Computation ◽

10.1021/ct200856f ◽

2012 ◽

Vol 8 (2) ◽

pp. 518-526 ◽

Cited By ~ 33

Author(s):

J. Grant Hill ◽

Kirk A. Peterson

Keyword(s):

Basis Sets ◽

Coupled Cluster ◽

Cluster Calculations ◽

Valence Basis Sets ◽

Explicitly Correlated ◽

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

10.1063/1.1384011 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2022-2032 ◽

Cited By ~ 65

Author(s):

Jozef Noga ◽

Pierre Valiron ◽

Wim Klopper

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations

10.1063/1.3647566 ◽

2011 ◽

Vol 135 (13) ◽

pp. 131103 ◽

Cited By ~ 3

Author(s):

Kalju Kahn ◽

Bernard Kirtman ◽

Alexander Hagen ◽

Jozef Noga

Keyword(s):

Hydrogen Fluoride ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Infrared Intensities ◽

Erratum: “The accuracy of atomization energies from explicitly correlated coupled-cluster calculations” [J. Chem. Phys. 115, 2022 (2001)]

10.1063/1.1491401 ◽

2002 ◽

Vol 117 (6) ◽

pp. 2989-2989 ◽

Cited By ~ 5

Author(s):

Jozef Noga ◽

Pierre Valiron ◽

Wim Klopper

Keyword(s):

Chem Phys ◽

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Explicitly Correlated Coupled Cluster Calculations for Propadienylidene (H2CCC)†

The Journal of Physical Chemistry A ◽

10.1021/jp102702n ◽

2010 ◽

Vol 114 (36) ◽

pp. 9782-9787 ◽

Cited By ~ 8

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

On the equilibrium structures of the complexes H2C3H+·Ar and c-C3H3+·Ar: Results of explicitly correlated coupled cluster calculations

10.1063/1.3525466 ◽

2011 ◽

Vol 134 (4) ◽

pp. 044305 ◽

Cited By ~ 9

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Equilibrium Structures ◽