Table 6 QM results in water medium
Species | Dipole moment (Debye) | Energy (Hartree) | Energy (kcal /mol) | Binding energy (kcal /mol) |
|---|---|---|---|---|
BNNT | 13.84 | − 7901.11 | − 4,958,028.55 | − |
SSZ (keto form) | 13.23 | − 1687.24 | − 1,058,760.03 | − |
SSZ (keto)–BNNT-via carbonyl-ver1 | 25.21 | − 9588.45 | − 6,016,848.33 | − 59.75 |
SSZ (keto)–BNNT-via carbonyl-ver2 | 30.21 | − 9588.45 | − 6,016,847.54 | − 58.96 |
SSZ (keto)–BNNT-via sulfonamide | 26.59 | − 9588.47 | − 6,016,860.76 | − 72.18 |
SSZ (keto)–BNNT-via pyridine | 17.54 | − 9588.46 | − 6,016,851.84 | − 63.26 |