Free Access

Table 1

Electronic (EE), zero point vibrational (ZPVE) and total energies of molecules and radicals in the gas phase and ice bound reactions (PCM) based on B3LYP/6-31G∗∗ calculations.

Molecules/ Energies in gas phase (a.u.) Energies in PCM (a.u.)
TS/Radicals E.E. ZPVE Total E.E. ZPVE Total

H –0.500273 0.00000 –0.500273 –0.500273 0.000000 –0.500273
CN –92.711747 0.004922 –92.706825 –92.713838 0.004928 –92.708911
HCN –93.424575 0.014673 –93.409901 –93.434216 0.016126 –93.418090
HNC –93.399423 0.014303 –93.385121 –93.413563 0.014863 –93.398699
HCCN –131.396973 0.018161 –131.378812 –131.405225 0.017969 –131.387256
NH2CN –148.787012 0.034118 –148.752894 –148.806786 0.033024 –148.771753
HCN+HCCN –224.821548 0.032834 –224.788713 –224.839441 0.034095 –224.805346
Molecule1 –224.856126 0.043729 –224.812397 –224.865374 0.043284 –224.822091
Molecule2 –225.526958 0.058598 –225.468359 –225.544759 0.057524 –225.487235
Molecule2 –374.313970 0.092716 –374.221253 –374.351545 0.090548 –374.258988
+NH2CN
Molecule3 –374.389074 0.097919 –374.291155 –374.416930 0.095909 –374.321021
Molecule3 –467.100821 0.102841 –466.997980 –467.130768 0.100837 –467.029932
+CN
Molecule4 –467.241602 0.110218 –467.131384 –467.284651 0.108845 –467.173986
Molecule5 –467.863780 0.120475 –467.743305 –467.897499 0.117811 –467.779687
Molecule5 –560.575527 0.125397 –560.450130 –560.611337 0.122739 –560.488598
+CN
Molecule6a –560.751869 0.129982 –560.621887 –560.782123 0.126886 –560.655237
Molecule6b –560.768530 0.129972 –560.638558 –560.798449 0.127699 –560.670750
Molecule7 –467.352446 0.115679 –467.236766 –467.368560 0.112023 –467.256537
(Adenine)

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.