Open Access
Table A.1
Reaction energies (in kcal/mol) for different products. In parenthesis we report the values corrected by ZPE. The zero is set on the reactants: 
.
| Products | CCSD(T)/aug-cc-pVQZ//CCSD(T)/cc-pVDZ(a) | B2PLYPD3/aug-cc-pVTZ | CCSD/cc-pVDZ | CCSD(T)/cc-pVDZ | ExFCI/cc-pVDZ |
|---|---|---|---|---|---|
 |
−180.21 | −207.50 | −174.90 | −173.25 | −171.47 |
| (−173.37) | (−200.56) | (−168.06) | |||
 |
−52.93 | −82.48 | −51.47 | −50.07 | −52.51 |
| (−49.05) | (−79.81) | (−47.59) | |||
 |
−133.58 | −160.07 | −131.68 | −126.62 | −126.58 |
| (−132.09) | (−158.42) | (−130.19) | |||
 |
−68.03 | −96.71 | −67.06 | −64.63 | −62.51 |
| (−70.39) | (−98.60) | (−69.42) | |||
| 2HNCNH+ + 2H | −66.62 | −97.71 | −62.05 | −60.41 | −59.28 |
| (−68.60)(b) | (−100.85) | (−64.04)(b) | |||
| 2Cyanamide+ + 2H | −64.18 | −94.08 | −62.43 | −59.94 | −56.72 |
| (−65.44) | (−94.98) | (−63.70) | |||
| 2HCNNH+ + 2H | −41.14 | −71.04 | −37.19 | −33.92 | −32.53 |
| (−44.09) | (−73.57) | (−40.14) | |||
| 2Diazirine + 2H | −24.70 | −52.06 | −21.55 | −19.17 | −17.54 |
| (−27.25) | (−54.69) | (−24.10) |
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