| R | Hf | DE | EHOMO | ELUMO | DEH-L | [μ]HOMO | [μ]LUMO |
P1*1) | CH3 | −106.3468 | 3.675 | −9.5355 | −0.3970 | 9.1385 | 1.398 | 1.535 |
P2*1) | CH2CH3 | −112.1913 | 3.653 | −9.5132 | −0.3651 | 9.1481 | 2.804 | 2.484 |
P3 | (CH2)2CH3 | −119.0761 | 3.655 | −9.5151 | −0.3681 | 9.1470 | 2.774 | 2.454 |
P4 | (CH2)3CH3 | −125.2891 | 3.651 | −9.5113 | −0.3643 | 9.1470 | 1.174 | 1.304 |
P5*2) | (CH2)4CH3 | −131.6912 | 3.653 | −9.5133 | −0.3660 | 9.1473 | 1.285 | 1.428 |
P6*2) | (CH2)5CH3 | −138.0849 | 3.653 | −9.5137 | −0.3670 | 9.1467 | 3.017 | 2.705 |
PPh*2) | CH2Ph | −78.0743 | 3.659 | −9.5191 | −0.3797 | 9.1394 | 1.304 | 1.419 |