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J/ApJ/820/117
68
Energies & IR intensities of amide polymers (Forstel+, 2016)
ReadMe+ftp
2016ApJ...820..117F
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1.
J/ApJ/820/117/table3
Calculated minimum energy structures and energies of the molecules under discussion
(74 rows)
meta
J/ApJ/820/117/table3
2.
J/ApJ/820/117/table4
Geometries underlying the calculated energies shown in table 3
(772 rows)
meta
J/ApJ/820/117/table4
3.
J/ApJ/820/117/table5
Calculated infrared band positions and intensities of the molecules under discussion
(1860 rows)
meta
J/ApJ/820/117/table5
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Column
Constraint
Explain
(
UCD
)
(ALL)
recno
Record number assigned by the VizieR team. Should Not be used for identification.
(
meta.record
)
(
RECORD
)
(ALL)
Mol
(char)
Molecular identifier
(
meta.id;meta.main
)
(
AT_MOL_ID
)
(1)
f_Mol
(char)
[e] e: Geometry optimization by MP2/cc-pVTZ
(
meta.code
)
(
CODE_MISC
)
(1)
Mass
[30/103] Molecular mass (in u)
(
phys.atmol
)
(
AT_DATA
)
(1)
UB3LYP
[-394/-114.1] B3LYP/cc-pVTZ energy with zero-point energy correction in hartree
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
(1)
ZPE
[0.023/0.091] Zero-point energy by B3LYP/cc-pVTZ in hartree
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
(1)
CCSD(T)
[-393.4/-113.9] CCSD(T)/cc-pVTZ energy
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
(1)
CCSD(T)/CBS
[-393.6/-113.9] CCSD(T)/CBS energy
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
(1)
IP1
eV
[0/10.8] Relative ionization potential by CCSD(T)/cc-pVTZ with B3LYP/cc-pVTZ zero-point energy correction
(
arith.factor;phys.energy;phys.atmol.ionization
)
(
AT_ENERGY_IONIZ
)
(1)
IP2
eV
[0/10.9] Relative ionization potential by CCSD(T)/CBS with B3LYP/cc-pVTZ zero-point energy correction
(
arith.factor;phys.energy;phys.atmol.ionization
)
(
AT_ENERGY_IONIZ
)
(2)
Atom
(char)
[CHNO] Atom identifier
(
phys.atmol.ionStage
)
(
AT_ION_ID
)
ALL
cols
(i)
indexed column
(2)
X
0.1nm
[-3.66/3.57] The X value in Angstroms
(
phys.atmol
)
(
AT_DATA
)
(2)
Y
0.1nm
[-2.79/2.83] The Y value in Angstroms
(
phys.atmol
)
(
AT_DATA
)
(2)
Z
0.1nm
[-3.25/3.25] The Z value in Angstroms
(
phys.atmol
)
(
AT_DATA
)
(3)
NMode
(char)
Normal mode (ν
1
to ν
30
)
(
phys.atmol
)
(
AT_DATA
)
(3)
Freq
cm-1
[23.3/3718.5] Frequency
(
em.freq
)
(
AT_FREQUENCY_NU
)
(3)
IRInt
[0/27947.5] Infrared intensity
(
spect.line.intensity
)
(
AT_INTENSITY
)
ALL
cols
(i)
indexed column
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