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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 | -299.6470681 | -299.9212115 | 0.2741435 | 0.0000000 | 299.9212115 | ||||||
cm-1 | 388.4 | 315.6 | 72.8 | ||||||||
eV | -8153.811 | 0.048 | -8153.763 | -8161.271 | 0.039 | -8161.232 | 7.460 | 0.009 | 7.469 | 0.000 | 8161.271 |