return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4588473     -75.8525367     0.3936894     0.0000000 75.8525367
cm-1   651.0     912.6     -261.6      
eV -2053.340 0.081 -2053.259 -2064.052 0.113 -2063.939 10.713 -0.032 10.680 0.000 2064.052
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).