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 | -342.7862744 | -343.1450677 | 0.3587933 | 0.0000000 | 343.1450677 | ||||||
cm-1 | 5020.8 | 5072.7 | -51.9 | ||||||||
eV | -9327.689 | 0.623 | -9327.066 | -9337.452 | 0.629 | -9336.823 | 9.763 | -0.006 | 9.757 | 0.000 | 9337.452 |