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 | -199.9058350 | -200.1560629 | 0.2502279 | 0.0000000 | 200.1560629 | ||||||
cm-1 | 822.3 | 703.1 | 119.2 | ||||||||
eV | -5439.714 | 0.102 | -5439.612 | -5446.523 | 0.087 | -5446.436 | 6.809 | 0.015 | 6.824 | 0.000 | 5446.523 |