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Theoretical characterization of intramolecular proton transfer in the ground and the lowest‐lying triplet excited states of 1‐amino‐3‐propenal: a methodological comparison |
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| Authors: | Marta Fors Miquel Duran Miquel Sol Ludwik Adamowicz |
| Abstract: | |
| Keywords: | Excited‐state intramolecular proton transfer (ESIPT) hydrogen bond coupled‐cluster method (CC) B3LYP CIS CIS‐MP2 CASSCF CASPT2 methodological comparison 1‐amino‐3‐propenal |