Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radical
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journal
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December 1994 |
Dicyanogermylenes: A Tale of Isomers and Interconversions
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journal
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November 2012 |
A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions
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journal
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May 2009 |
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
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journal
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August 2011 |
Reaction of Cyanomethylene with Nitric Oxide and Oxygen at 298 K: HCCN + NO, O 2
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journal
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January 1997 |
Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States
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journal
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January 2007 |
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case
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journal
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October 2008 |
Fourier‐transform microwave spectroscopy of the HCCN radical. Determination of the hyperfine coupling constants
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journal
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May 1993 |
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
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journal
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December 2002 |
Mesitylpseudohalogermanes Mes2Ge(CN)2 and Mes3GeX (X=CN, NCS, N3, NCO and OH; Mes=2,4,6-trimethylphenyl): syntheses, crystal and molecular structures
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journal
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April 2000 |
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
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journal
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June 2004 |
Synthesis, structure and reaction chemistry of a nucleophilic aluminyl anion
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journal
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April 2018 |
The microwave spectrum of a triplet carbene: HCCN in the X 3 Σ − state
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journal
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February 1984 |
Electronic spectroscopy of the HCCN radical
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journal
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April 2013 |
Carbenes and nitrenes. An overview
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journal
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February 2013 |
Theoretical mechanistic study on the reaction of CN radical with HNCN
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journal
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January 2011 |
Astonomical and laboratory detection of the SiC radical
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journal
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June 1989 |
Halogen switching of azacarbenes C2NH ground states at ab initio and DFT levels
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journal
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January 2008 |
A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives
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journal
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January 1986 |
The Ionization Energies and Simulated Photoelectron Spectra of hpcn and hncp
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journal
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January 2010 |
New theoretical evidence for the nonlinearity of the triplet ground state of methylene
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journal
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August 1970 |
Full valence complete active space SCF, multireference CI, and density functional calculations of 1A1—3B1 singlet—triplet gaps for the valence-isoelectronic series BH-2, CH2, NH+2, AlH-2, SiH2, PH+2, GaH-2, GeH2, and AsH+2
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journal
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February 1994 |
Singlet and triplet states in the reactions of nitrenium ions
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journal
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August 1999 |
Nitrenium ions: structure and reactivity
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journal
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May 2008 |
Infrared Spectroscopy of Prereactive Aluminum−, Gallium−, and Indium−HCN Entrance Channel Complexes Solvated in Helium Nanodroplets †
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journal
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December 2007 |
Silylenes and germylenes: The activation of H–H bond in hydrogen molecule
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journal
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July 2009 |
Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions
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journal
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January 2011 |
An Anionic Aluminium Nucleophile
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journal
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June 2018 |
An overview of N-heterocyclic carbenes
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journal
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June 2014 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Detection of the SiNC radical in IRC+10216
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journal
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October 2004 |
Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open‐shell coupled cluster study including connected triple excitations
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journal
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March 1992 |
Computational Study on Reaction Mechanisms and Kinetics of RNCN (R = H, F, Cl, Br, CH 3 ) Radicals with NO
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journal
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March 2012 |
Effects of electron correlation on the geometrical structure of cyanomethylene
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journal
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February 1979 |
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
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journal
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February 1990 |
Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
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journal
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June 2009 |
Quasi-linearity in HCCN: effects of the v2 fundamental
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journal
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June 1995 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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journal
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January 1993 |
Singlet−Triplet Splittings and Ground- and Excited-State Electron Affinities of Selected Cyanosilylenes, XSiCN (X = H, F, Cl, CH 3 , SiH 3 , CN) † , ‡
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journal
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December 2005 |
Theoretical study on germanium cyanide radical GeCN and its ions
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journal
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May 2005 |
Paramagnetic Resonance of Triplet Cyanomethylene
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journal
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August 1964 |
The Physics and Chemistry of Small Translucent Molecular Clouds. VIII. HCN and HNC
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journal
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July 1997 |
C4H2, HC3N and C2N2 in Titan's atmosphere
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journal
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August 1981 |
Reactions of Laser-Ablated Boron Atoms with HCN during Condensation in Argon. A Comparison of Matrix Infrared and DFT, CCSD(T), and CASSCF Frequencies of BNC, BCN, HBNC, and HBCN
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journal
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September 1997 |
An ab initio and DFT comparative study of electronic effects on spin multiplicities and structures of X–C2N carbenes
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journal
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September 2005 |
The heat of formation of NCO
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journal
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September 1993 |
Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation
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journal
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August 1970 |
The ν1 + ν5 Band of HCCN: Determination of the ν5 Vibrational Energy
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journal
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December 1999 |
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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journal
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June 2001 |
Valence shell threshold photoelectron spectroscopy of the CH x CN ( x = 0-2) and CNC radicals
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journal
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July 2017 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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journal
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September 2014 |
High-resolution infrared spectroscopic determination of the nν5±n vibrational energies of HCCN and DCCN
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journal
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November 2001 |
A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs
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journal
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January 1986 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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journal
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May 1992 |
In search of triplet ground state GeCNX germylenes (X=H, F, Cl, and Br): An ab initio and DFT study
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journal
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November 2005 |
On the Al+HCN reaction in helium nanodroplets
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journal
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November 2012 |
ν1 and ν1+ν5 of DCCN: Determination of the ν5 energy and the quasilinearity of DCCN
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journal
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November 1998 |
Theoretical Studies on Low-Lying Electronic States of Cyanocarbene HCCN and Its Ionic States
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journal
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November 2008 |
Theoretical Study on Reaction Mechanisms and Kinetics of Cyanomidyl Radical with NO
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journal
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April 2010 |
Germanium(II) pseudohalides: Ge(CN)2, Ge(NCO)2 and Ge(NCS)2; syntheses and reactivities
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journal
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December 1986 |
A theoretical study of linear germacyanogen isomers
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journal
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October 2002 |
Potential energy surface study of [H,Si,C,N] and its ions
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journal
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April 2006 |
Germylenes and stannylenes
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journal
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May 1991 |
Reactions of Bivalent Carbon Compounds. Reactivities in Olefin-Dibromocarbene Reactions
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journal
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October 1956 |
Equilibrium geometry of isocyanomethylene (HCNC) and comparison to the troublesome isomer cyanomethylene (HCCN)
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journal
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July 1994 |
Microwave spectroscopy of isotopically substituted HCCN and its molecular structure
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journal
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October 1990 |
Stable Carbenes
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journal
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January 2000 |
Limitations of restricted open-shell self-consistent field calculations applied to molecules with multiple bonds. Electronic structure and geometry of the ground state of cyanocarbene
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journal
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July 1978 |
A theoretical study of the SiCNH isomers
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journal
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June 2005 |
In pursuit of the ab initio limit for conformational energy prototypes
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journal
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June 1998 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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journal
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September 1995 |
Spectroscopic Evidence for Aminomethylene (H−C̈−NH 2 )-The Simplest Amino Carbene
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journal
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March 2018 |
Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton †
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journal
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November 2007 |
Theoretical study on HNC(1Σ) production from the C2(X1Σg+)+NH(X3Σ-) reaction
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journal
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October 2006 |
Evidence for nonrigid HCCN
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journal
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November 1995 |
Reactions of Laser-Ablated Al, Ga, In, and Tl Atoms with Hydrogen Cyanide in Excess Argon. Matrix Infrared Spectra and Density Functional Theory Calculations on New Cyanide and Isocyanide Products
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journal
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December 1997 |
Matrix-isolation study of the thermal decomposition of pyridine
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journal
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January 1991 |
Astronomical Detection of Rhomboidal S[CLC]i[/CLC]C[TINF]3[/TINF]
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journal
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May 1999 |
Matrix isolation spectroscopic study of the free radical HCCN
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journal
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May 1977 |
An efficient linear-scaling CCSD(T) method based on local natural orbitals
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journal
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September 2013 |
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
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journal
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May 2003 |
Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State †
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journal
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April 2006 |
Reaction Between CH2 and HCCN: A Theoretical Approach to Acrylonitrile Formation in the Interstellar Medium
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journal
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April 2014 |
Cyanocarbene HCCN, Isocyanocarbene HCNC, Iminovinylidene HNCC, and Their Ionic Counterparts: A Combined Experimental and Theoretical Study
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journal
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October 1995 |
A multiconfiguration self‐consistent‐field (MCSCF) study of the bent and linear conformations of HCCN
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journal
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June 1987 |
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
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journal
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April 1999 |
The ν1 fundamental of HCCN: evidence for quasilinearity
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journal
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May 1993 |
Abundances of HCN and HNC in Dark Cloud Cores
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journal
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August 1998 |
Ab Initio Chemical Kinetics for the OH + HNCN Reaction
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journal
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June 2007 |
A Study of the Physics and Chemistry of TMC‐1
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journal
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September 1997 |
HNNC Radical and Its Role in the CH + N 2 Reaction †
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journal
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July 2007 |
Ab initio study of the C+HNC, N+C2H, H+C2N and H+CNC reactions
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journal
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August 2015 |
Vibrational frequencies of the cyanocarbene (HCCN) molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries
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journal
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June 1983 |
Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene
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journal
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October 1972 |
The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations
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journal
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February 2005 |
Laboratory Detection of HS[CLC]i[/CLC]CN and HS[CLC]i[/CLC]NC
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journal
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September 2002 |
The interstellar gas-phase chemistry of HCN and HNC
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journal
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July 2014 |
Carbenes: Synthesis, properties, and organometallic chemistry
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journal
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April 2009 |
Heteroarylcarbenes
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journal
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June 2013 |
Photoelectron spectroscopy of HCCN− and HCNC− reveals the quasilinear triplet carbenes, HCCN and HCNC
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journal
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September 2002 |
Quantum Chemical Prediction of Pathways and Rate Constants for Reaction of Cyanomethylene Radical with NO
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journal
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February 2011 |
EPR of CH2: a substiantially bent and partially rotating ground state triplet
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journal
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November 1970 |
Geometries and stabilities of various conformers of cyanomethylene and other HC2N isomers
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journal
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January 1993 |
A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals
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journal
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July 2005 |
An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN
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journal
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January 1988 |
Comparative chemistry of diffuse clouds: II. CN, HCN, HNC, CH
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journal
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May 2001 |
Cyanocarbene, Isocyanocarbene, and Azacyclopropenylidene: A Matrix-Spectroscopic Study
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journal
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October 1998 |
Diatomic radical-molecule reactions HCCN ( 3A′′)+ O 2 ( $^{\sf 3}{\sf \sum}_{\sf g}^{\sf -}$ ): mechanistic study
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journal
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May 2008 |
Carbenes and Nitrenes: Recent Developments in Fundamental Chemistry
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journal
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August 2018 |
High-Resolution Spectroscopic Measurements of the ν5 Bending Vibration–Rotation Band of HCCN in its X̃3Σ− State at 129 cm−1
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journal
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October 2001 |
Stable Heavier Carbene Analogues
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journal
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August 2009 |
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
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journal
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November 2007 |
Why CCSD(T) works: a different perspective
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journal
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December 1997 |
Accurate ab initio quartic force fields of cyclic and bent HC 2 N isomers
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journal
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December 2011 |
Equilibrium Structure and HCC Bending Potential Energy Function of 3 A ‘ ‘ HCCN
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journal
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June 2002 |
Dicoordinate boron and phosphorus. HBCN − and HPCN − case study : Dicoordinate Boron and Phosphorus
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journal
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January 2001 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
The Formation of Interstellar C 2 N Isomers in Circumstellar Envelopes of Carbon Stars: An Ab Initio Study
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journal
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January 2002 |
Methylene: A Paradigm for Computational Quantum Chemistry
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journal
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March 1986 |
Persistent Triplet Carbenes
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journal
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August 2009 |
NCCN and NCCCCN Formation in Titan's Atmosphere: 1. Competing Reactions of Precursor HCCN (3A‘ ‘) with H (2S) and CH3 (2A‘)
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journal
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March 2004 |
Relativistic Effects in Chemistry: More Common Than You Thought
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journal
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May 2012 |
A Germanium Isocyanide Complex Featuring (n → π*) Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C–H Bond Activation under Mild Conditions
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journal
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February 2012 |
Sources of error in electronic structure calculations on small chemical systems
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journal
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February 2006 |
Complexes of borane(1) [BH] and HBCN-, HBCO, HBCF+: a calculational and conceptual study
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journal
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September 1996 |
Electron Paramagnetic Resonance of Triplet Alternant Methylenes. Propargylene and Homologs
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journal
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July 1965 |
A Computational Investigation of HCN2+ Isomeric Structures: Implications for the Chemistry of Titan's Atmosphere
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journal
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September 2004 |
Stability ladder of various HC 2 N conformers and their excitation energies
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journal
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September 1993 |
Stable Silylenes
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journal
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October 2000 |
Basis-set convergence of correlated calculations on water
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journal
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June 1997 |
Synthesis and Structure of a Carbene-Stabilized π-Boryl Anion
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journal
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February 2010 |
Ab Initio Heat of Formation and Singlet−Triplet Splitting for Cyanocarbene (HCCN) and Isocyanocarbene (HCNC)
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journal
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June 2003 |
Theoretical study of stable silylenes and germylenes
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journal
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July 1994 |
Absolute Heat of Formation and Singlet−Triplet Splitting for HCCN
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journal
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February 2002 |
Reprint of: A fifth-order perturbation comparison of electron correlation theories
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journal
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December 2013 |