![]() |
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 |
Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -75.8583578 | -76.3235323 | 0.4651745 | 0.0000000 | 76.3235323 | ||||||
cm-1 | 3987.1 | 4506.4 | -519.4 | ||||||||
eV | -2064.211 | 0.494 | -2063.717 | -2076.869 | 0.559 | -2076.310 | 12.658 | -0.064 | 12.594 | 0.000 | 2076.869 |