Calculated  Other theory  Expt.  
Mo dimer (2S+1=1)  (a) 1.977, (b) 1.946  1.95  1.93 
Mo2 (Expt.)  Y. M. Efremov et al., J. Mol. Spectrosc. 73, 430 (1978) 
Mo2 (Theory)  B. Delly, A. J. Freeman, and D. E. Ellis, Phys. Rev. Lett. 50, 488 (1983) 
Calculation conditions 

Version  OpenMX2.71 
Basis set  (a) Mo6.0s4p3d3 
(b) Mo6.0s4p4d3f2  
Pseudo potential  Mo_GGA.vps as scalar relativistic VPS 
Functional  GGAPBE 
spinorbit coupling  None 
Spin noncollinearity  None 
Ecut  140 Ryd 