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. 2023 Jan 25;8(5):5033–5041. doi: 10.1021/acsomega.2c07782

Table 1. Shell Types with Exponents for the Additional Basis Functions in the cc-pVnZ-mc Electronic Basis Sets.

basis set DZ TZ QZ
definition 2s1p 3s2p1d 3s3p2d1f
s-type 2.32727 1.50000 5.76923
11.03922 11.38180 6.64506
  86.36364 7.65385
p-type 2.31579 0.65385 12.00000
  2.65357 18.30511
    27.92308
d-type   8.55789 4.30769
    13.28967
f-type     2.89474