| R | Hf | DE | EHOMO | ELUMO | DEH-L | [μ]HOMO | [μ]LUMO |
P1*1) | CH3 | −102.8468 | 3.829 | −9.6895 | −0.3016 | 9.3879 | 4.399 | 5.126 |
P2*1) | CH2CH3 | −109.2918 | 3.640 | −9.5007 | −0.3157 | 9.1850 | 1.390 | 2.753 |
P3 | (CH2)2CH3 | −113.5355 | 3.648 | −9.5086 | −0.3432 | 9.1654 | 1.555 | 2.910 |
P4 | (CH2)3CH3 | −118.9505 | 3.650 | −9.5101 | −0.3223 | 9.1878 | 2.930 | 3.808 |