Molibdenum Basis-Sets:


Mo_SC_HAYWSC-311(d31)G_cora_1997

242 5
HAYWSC
0  1  3  8.  1.   
       12.0795    .01275   -.01618
       2.6745    -.86046   -.30674
       1.597      .77399    .65206
0  1  1  1.  1.
       0.6300     1.000     1.000
0  1  1  0.  1.
        0.190     1.        1.
0  3  3  5.  1.
       1.6630       0.09700
       1.0830       0.24100
       0.3570       0.53000
0  3  1  0.  1.
       0.2200       1.00000

F. CorĂ , A. Patel, N.M. Harrison, C. Roetti and C.R.A. Catlow, 
``An ab-initio Hartree-Fock study of alpha-MoO3'',
J. Mater. Chem. 7, 959-967 (1997).


Mo_POB_DZVP_2018

242 8
INPUT
14. 0 2 4 4 2 0
  10.097000 180.076853 0
   4.375670  24.715920 0
   9.126564  41.227678 0
   8.863223  82.452670 0
   4.044948   6.345092 0
   3.866657  12.458423 0
   7.535754  19.308744 0
   7.278976  28.977674 0
   2.763205   3.189516 0
   2.772085   4.700169 0
   6.306633  -7.178888 0
   6.356448  -9.745978 0
0 0 3 2 1.0
  7.20338000000     -0.893106172370
  5.05229500000      1.607409575600
  2.91353300000      0.278041860880
0 0 1 2 1.0
  0.87390909000      1.000000000000
0 0 1 0 1.0
  0.42606630000      1.000000000000
0 2 4 6 1.0
  3.15186600000     -0.718730408720
  2.45348200000      0.764428878700
  0.85030192180      0.648085856400
  0.36918237179      0.267921152340
0 2 1 0 1.0
  0.48549962000      1.000000000000
0 3 4 4 1.0
  5.00444454970     -0.021587364862
  1.77368233240      0.209586800860
  0.76950591696      0.437308805990
  0.31530878939      0.411239270090
0 3 1 0 1.0
  0.34752659000      1.000000000000
0 4 1 0 1.0
  1.05545000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195


Mo_POB_TZVP_2018

242 11
INPUT
14. 0 2 4 4 2 0
  10.097000 180.076853 0
   4.375670  24.715920 0
   9.126564  41.227678 0
   8.863223  82.452670 0
   4.044948   6.345092 0
   3.866657  12.458423 0
   7.535754  19.308744 0
   7.278976  28.977674 0
   2.763205   3.189516 0
   2.772085   4.700169 0
   6.306633  -7.178888 0
   6.356448  -9.745978 0
0 0 2 2 1.0
  14.0000000000     -0.224900434060
  12.5000000000      0.331512485550
0 0 1 2 1.0
  2.22516084000      1.000000000000
0 0 1 0 1.0
  0.86385359000      1.000000000000
0 0 1 0 1.0
  0.31636276000      1.000000000000
0 2 4 6 1.0
  8.89311179150      0.069994449475
  5.46891122700     -0.235471418830
  1.35484730070      0.463154600070
  0.65494867461      0.488201847100
0 2 1 0 1.0
  1.34750494000      1.000000000000
0 2 1 0 1.0
  0.33245916000      1.000000000000
0 3 3 4 1.0
  5.00444454970     -0.021587364862
  1.77368233240      0.209586800860
  0.76950591696      0.437308805990
0 3 1 0 1.0
  0.68684632000      1.000000000000
0 3 1 0 1.0
  0.33189800000      1.000000000000
0 4 1 0 1.0
  1.05545000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195