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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 | -114.2818455 | -114.6225516 | 0.3407061 | 0.0000000 | 114.6225516 | ||||||
cm-1 | 687.0 | 589.4 | 97.6 | ||||||||
eV | -3109.767 | 0.085 | -3109.682 | -3119.038 | 0.073 | -3118.965 | 9.271 | 0.012 | 9.283 | 0.000 | 3119.038 |