PSI VUV About Database

Phenol

Aliases carbolic acid
hydroxybenzene
phenic acid
oxybenzene
phenylic acid
benzenol
phenylic alcohol
Mass / amu 94.11
Sum formula C6H6O
InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
CAS 108-95-2
PubChem 996
Structure n/a
AIE / eV 8.57
AIE comment DOI: 10.1039/D1SC00654A

ms-TPES ground + excited state 8-10.6 eV

Citation 10.1039/D1SC00654A
Type Mass-selected threshold photoelectron spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 835
Source Phenol catalytic pyrolysis
Resolution / meV 20
Flux normalization no
Comments phenol catalytic pyrolysis using HZSM-5 as a catalyst in a quartz glass reactor, argon buffer gas.
213 V/cm field.
Date & facility 2020/05 & SLS/VUV
Date entered 2022-09-16
ZP

PIS ground + excited state 8-10.6 eV

Citation 10.1039/D1SC00654A
Type Photoionization spectrum
Further references 10.1063/1.4984304
10.1016/j.nima.2009.08.069
T / K 835
Source Phenol catalytic pyrolysis
Resolution / meV 20
Flux normalization no
Comments phenol catalytic pyrolysis using HZSM-5 as a catalyst in a quartz glass reactor, argon buffer gas.
213 V/cm field.
Date & facility 2020/05 & SLS/VUV
Date entered 2022-09-16
ZP

X+ ground state simulation

Type Franck-Condon simulation
Further references Gaussian 16, rev. A.03
T / K 500
Level of theory B3LYP/6-31G(d,p)
Convolution FWHM / meV 37
0-0 transition / eV 8.0
Date & facility 2020/05 & SLS/VUV
Date entered 2022-09-16
ZP