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J/ApJ/717/674
112
Ionization energies of CnN(n=4-12) (Kostko+, 2010)
ReadMe+ftp
2010ApJ...717..674K
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1.
J/ApJ/717/674/table2
Calculated energies of various isomers of C
n
N (n=1-14)
(231 rows)
meta
J/ApJ/717/674/table2
2.
J/ApJ/717/674/table3
Vibrational frequencies and rotational constants of C
n
N (n=3-14) isomers calculated with B3LYP/cc-pVTZ
(117 rows)
meta
J/ApJ/717/674/table3
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(
UCD
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recno
Record number assigned by the VizieR team. Should Not be used for identification.
(
meta.record
)
(
RECORD
)
(ALL)
Mol
(char)
Molecular identification
(Note 1)
(
meta.id;phys.mol
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(
AT_MOL_ID
)
(ALL)
n_Mol
(n)
Number of isomers + vibrational frequencies for this molecule
(
meta.number
)
(
NUMBER
)
(1)
Term
(char)
Term symbol
(Note 2)
(
phys.atmol.configuration
)
(
AT_CONFIG
)
(1)
UB3LYP
2Ry
(n)
B3LYP/cc-pVTZ energy; in Hartree
(Note 3)
(
phys.atmol
)
(
AT_DATA
)
(1)
ZPE
2Ry
(n)
Zero-point energy by B3LYP/cc-pVTZ; in Hartree
(
phys.atmol
)
(
AT_DATA
)
(1)
CCSD(T)
2Ry
(n)
CCSD(T)/cc-pVTZ energy; in Hartree
(
phys.atmol
)
(
AT_DATA
)
(1)
IE-B
eV
(n)
Ionization energy by B3LYP/cc-pVTZ
(Note 3)
(
phys.energy;phys.atmol.ionization
)
(
AT_ENERGY_IONIZ
)
(1)
IE-C
eV
(n)
Ionization energy by CCSD(T)/cc-pVTZ
(Note 3)
(
phys.energy;phys.atmol.ionization
)
(
AT_ENERGY_IONIZ
)
(2)
VFreq
(char)
cm-1
Vibrational frequencies
(
phys.atmol
)
(
AT_DATA
)
(2)
RotCon
(char)
GHz
Rotational constants
(
phys.atmol
)
(
AT_DATA
)
ALL
cols
(n)
indicates a possible blank or NULL column
(i)
indexed column
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