return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0769377     -62.4654793     0.3885416     0.0000000 62.4654793
cm-1   773.4     484.8     288.6      
eV -1689.199 0.096 -1689.103 -1699.772 0.060 -1699.712 10.573 0.036 10.609 0.000 1699.772
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).