V. Wakelam, E. Herbst, J. C. Loison, I. W. Smith, V. Chandrasekaran et al.,

&. V. Bierbaum, A kinetic database for astrochemistry (KIDA), Astrophys. J., Suppl. Ser, 2012.
URL : https://hal.archives-ouvertes.fr/hal-00664833

W. M. Irvine, R. D. Brown, D. M. Cragg, P. Friberg, P. D. Godfrey et al., A new interstellar polyatomic molecule: detection of propynal in the cold cloud TMC-1, Astrophys. J, vol.335, pp.89-93, 1988.

N. G. Adams, D. Smith, K. Giles, E. Herbst, and E. , The production of C (n) O, HC (n) O, and H2C (n) O molecules in dense interstellar clouds, Astron. Astrophys, vol.220, pp.269-271, 1989.

J. M. Hollis, P. R. Jewell, F. J. Lovas, A. Remijan, and H. , Green Bank Telescope Detection of new interstellar aldehydes: propenal and propanal, Astrophys. J, vol.610, pp.21-24, 2004.
DOI : 10.1086/423200

URL : http://iopscience.iop.org/article/10.1086/423200/pdf

R. A. Loomis, B. A. Mcguire, C. Shingledeckker, C. H. Johanson, S. Blair et al., Investigating the minimum energy principle in searches for new molecular species -the case of the H2C3O isomers, Astrophys. J, p.34, 2015.

J. C. Loison, M. Agúndez, N. Marcelino, V. Wakelam, K. M. Hickson et al.,

&. M. Guélin, The interstellar chemistry of H2C3O isomers, Mon. Not. R. Astron. Soc, vol.456, pp.4101-4110, 2016.

L. Zhou, R. I. Kaiser, L. Gao, A. H. Chang, M. Liang et al., Pathways to oxygen-bearing molecules in the interstellar medium and in planetary atmospheres: cyclopropenone (c-C3H2O) and propynal (HCCCHO), Astrophys. J, vol.686, pp.1493-1502, 2008.

D. Semenov, F. Hersant, V. Wakelam, A. Dutrey, E. Chapillon et al.,

. Schreyer, Chemistry in disks -IV. Benchmarking gas-grain chemical models with surface reactions, Astron. Astrophys, p.42, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00521687

V. A. Krasnopol'skii, P. Parents-in-comet, and . Halley, Astron. Astrophys, vol.245, pp.310-315, 1991.

P. Carlier, G. Mouvier, D. Mesnard, and L. Miginiac, Etude par spectrométrie de photoélectrons de la structure électronique des enynes conjugués, J. Electron Spectrosc. Relat. Phenom, vol.16, pp.147-167, 1979.

A. Komornicki, C. E. Dykstra, M. A. Vincent, L. Radom, and L. , A theoretical study of propadienone and its isomers propynal and cyclopropenone, J. Am. Chem. Soc, vol.103, pp.1652-1656, 1981.

G. Bouchoux, Y. Hoppilliard, and J. P. Flament, Structures and stabilities of [C3H3O]+ ions in the gas phase: A molecular orbital study, Org. Mass Spectrom, vol.20, pp.560-564, 1985.

P. Russegger and J. R. Huber, Photodissociation dynamics of propynal (HCCCHO) and butynal (H3C-CCCHO). Ab initio and RRKM calculations, Chem. Phys, vol.89, pp.33-42, 1984.

J. Opitz, Photoionization of propynal in the gas phase, Int. J. Mass Spectrom. Ion Processes, vol.107, pp.503-513, 1991.

J. L. Holmes, K. J. Jobst, and J. K. Terlouw, Small (poly) unsaturated oxygen containing ions and molecules: a brief assessment of their thermochemistry based on computational chemistry, Eur. J. Mass Spectrom, vol.15, pp.261-273, 2009.

K. I. O?berg, Photochemistry and astrochemistry: Photochemical pathways to interstellar complex organic molecules, Chem. Rev, vol.116, pp.9631-9663, 2016.

L. Nahon, N. Oliveira, G. A. Garcia, J. Gil, N. Pilette et al., DESIRS : a state-of-theart VUV beamline featuring high resolution and variable polarization for spectroscopy and dichroism at SOLEIL, J. Synchrotron Rad, vol.19, pp.508-520, 2012.

G. A. Garcia, B. K. Cunha-de-miranda, M. Tia, S. Daly, and L. Nahon, DELICIOUS III: a multipurpose double imaging particle coincidence spectrometer for gas phase vacuum ultraviolet photodynamics studies, Rev. Sci. Instr, p.53112, 2013.

J. C. Sauer and P. , Org. Synth, vol.36, p.66, 1956.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb et al., Gaussian 09, 2009.

H. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz et al., MOLPRO, ab initio programs package, 2015.

M. Hochlaf, Y. Pan, K. C. Lau, Y. Majdi, L. Poisson et al., Vibrationally resolved photoelectron spectroscopy of electronic excited states of DNA bases: Application to the à state of thymine cation, J. Phys. Chem. A, vol.119, pp.1146-1153, 2015.
URL : https://hal.archives-ouvertes.fr/hal-01673156

Y. Majdi, M. Hochlaf, Y. Pan, K. C. Lau, L. Poisson et al., Theoretical and experimental photoelectron spectroscopy characterization of the ground state of thymine cation, J. Phys. Chem. A, vol.119, pp.5951-5958, 2015.
URL : https://hal.archives-ouvertes.fr/hal-01673664

T. B. Adler, G. Knizia, and H. Werner, A simple and efficient CCSD(T)-F12 approximation, J. Chem. Phys, p.221106, 2007.

G. Knizia, T. B. Adler, and H. Werner, Simplified CCSD(T) -F12 methods: theory and benchmarks, J. Chem. Phys, p.54104, 2009.

T. B. Adler, H. Werner, and F. R. Manby, Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules, J. Chem. Phys, p.54106, 2009.

T. B. Adler and H. Werner, Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors, J. Chem. Phys, p.241101, 2009.

R. A. Kendall, T. H. Dunning, and R. J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions, J. Chem. Phys, vol.96, pp.6796-6806, 1992.

J. D. Watts, J. Gauss, and R. J. Bartlett, Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients, J. Chem. Phys, vol.98, pp.8718-8733, 1993.

T. H. Dunning, Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen, J. Chem. Phys, vol.90, pp.1007-1023, 1989.

M. Douglas and N. M. Kroll, Quantum electrodynamical corrections to the fine structure of helium, Ann. Phys, vol.82, pp.89-155, 1974.

G. Jansen and B. A. Heß, Revision of the Douglas-Kroll transformation, Phys. Rev. A, p.6016, 1989.

W. A. Jong, R. J. Harrison, and D. A. Dixon, Parallel Douglas-Kroll energy and gradients in NWChem: estimating scalar relativistic effects using Douglas-Kroll contracted basis sets, J. Chem. Phys, vol.114, pp.48-53, 2001.

C. Adamo and V. Barone, Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model, J. Chem. Phys, vol.110, pp.6158-6170, 1999.

P. J. Knowles and H. J. Werner, An efficient second-order MC SCF method for long configuration expansions, Chem. Phys. Lett, vol.115, pp.259-267, 1985.

H. J. Werner and P. J. Knowles, A second order multiconfiguration SCF procedure with optimum convergence, J. Chem. Phys, vol.82, pp.5053-5063, 1985.

H. J. Werner and P. J. Knowles, An efficient internally contracted multiconfiguration-reference configuration interaction method, J. Chem. Phys, vol.89, pp.5803-5814, 1988.

P. J. Knowles and H. Werner, An efficient method for the evaluation of coupling coefficients in configuration interaction calculations, Chem. Phys. Lett, vol.145, pp.514-522, 1988.

K. R. Shamasundar, G. Knizia, and H. Werner, A new internally contracted multi-reference configuration interaction method, J. Chem. Phys, p.54101, 2011.

W. Von-niessen, G. Bieri, and L. Asbrink, 4-nm He(II) photoelectron spectra of organic molecules, J. Electron. Spectrosc. Rel. Phenom, vol.30, pp.175-191, 1980.

S. Rayne and K. Forest, Thermochemistry of mono-and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory, Comput. Theor. Chem, vol.970, pp.15-22, 2011.

Y. Pan, K. Lau, L. Poisson, G. A. Garcia, L. Nahon et al., Slow Photoelectron Spectroscopy of 3-Hydroxyisoquinoline, J. Phys. Chem. A, vol.117, p.8095, 2013.
URL : https://hal.archives-ouvertes.fr/hal-00803946

A. Bellili, M. Schwell, Y. Bénilan, N. Fray, M. Gazeau et al., VUV photoionization and dissociative photoionization of the prebiotic molecule acetyl cyanide: Theory and experiment, J. Chem. Phys, p.134311, 2014.
URL : https://hal.archives-ouvertes.fr/hal-01080917

A. Bellili, M. Schwell, Y. Bénilan, N. Fray, M. Gazeau et al.,

. Hochlaf, VUV photoionization and dissociative photoionization spectroscopy of the interstellar molecule aminoacetonitrile: Theory and experiment, J. Mol. Spectrosc, p.315, 0196.
URL : https://hal.archives-ouvertes.fr/hal-01215480

Z. Chen, K. Lau, G. A. Garcia, L. Nahon, D. K. Bo?ani? et al., Identifying cytosine-specific isomers via high-accuracy single photon ionization, J. Am. Chem. Soc, p.16596, 2016.
URL : https://hal.archives-ouvertes.fr/cea-01428843

S. Leach, G. A. Garcia, Y. Bénilan, N. Fray, M. C. Gazeau et al., Ionization photophysics and spectroscopy of cyanoacetylene, J. Chem. Phys, p.184304, 2014.