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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
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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
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(
RECORD
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Mol
(char)
Molecular identifier
(
meta.id;meta.main
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(
AT_MOL_ID
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f_Mol
(char)
[e] e: Geometry optimization by MP2/cc-pVTZ
(
meta.code
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(
CODE_MISC
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Mass
[30/103] Molecular mass (in u)
(
phys.atmol
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AT_DATA
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UB3LYP
[-394/-114.1] B3LYP/cc-pVTZ energy with zero-point energy correction in hartree
(Note 1)
(
phys.atmol
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(
AT_DATA
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ZPE
[0.023/0.091] Zero-point energy by B3LYP/cc-pVTZ in hartree
(Note 1)
(
phys.atmol
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(
AT_DATA
)
CCSD(T)
[-393.4/-113.9] CCSD(T)/cc-pVTZ energy
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
CCSD(T)/CBS
[-393.6/-113.9] CCSD(T)/CBS energy
(Note 1)
(
phys.atmol
)
(
AT_DATA
)
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
)
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
)
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https://cdsannotations.u-strasbg.fr/annotations/vizierTable//
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