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

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2778266     -62.6768412     0.3990145     0.0000000 62.6768412
cm-1   532.2     580.2     -48.1      
eV -1694.666 0.066 -1694.600 -1705.524 0.072 -1705.452 10.858 -0.006 10.852 0.000 1705.524
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).