Table 3. Gaussian Exponents for Different Cl TZVP Basis Setsb.
def2 | pob15 | pob-rev217 | dcm[Cl2]a | dcm[NaCl]a | |
---|---|---|---|---|---|
s | 0.5023 | 0.4499 | 0.4499 | 0.5075 | 0.5724 |
0.1796 | 0.1364 | 0.1364 | 0.1831 | 0.2312 | |
p | 2.9433 | 2.8015 | 2.8015 | 2.8983 | 2.9386 |
1.0405 | 0.7396 | 0.7896 | 1.1044 | 1.1903 | |
0.3846 | 0.2106 | 0.2106 | 0.4092 | 0.4697 | |
0.1307 | 0.1365 | 0.1747 | |||
d | 0.3390 | 0.2373 | 0.2373 | 0.3326 | 0.2838 |
f | 0.7060 | 0.5990 | 0.6898 |
This work.
The dcm-variants were optimized with the PBE0 functional.