* | αxx | αxy | αyy | αxz | αyz | αzz | α (esu) | Δα (esu) |
DFT/6-311+G(dp) | −63.26 | −7.0203 | −53.472 | 0.0001 | 0.0000 | −61.1477 | 8.786 × 10?24 | 1.322 × 10?24 |
HF/6-311G | −65.01 | −7.5016 | −53.534 | 0.0006 | 0.0002 | −61.7588 | 8.906 × 10?24 | 1.518 × 10?24 |