Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -797.3013652 | -797.6329844 | 0.3316193 | 0.0000000 | 797.6329844 | ||||||
cm-1 | 3949.9 | 3865.7 | 84.3 | ||||||||
eV | -21695.673 | 0.490 | -21695.184 | -21704.697 | 0.479 | -21704.218 | 9.024 | 0.010 | 9.034 | 0.000 | 21704.697 |