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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 | -2862.8261178 | -2863.0930875 | 0.2669697 | 0.0000000 | 2863.0930875 | ||||||
cm-1 | 252.4 | 199.8 | 52.6 | ||||||||
eV | -77901.460 | 0.031 | -77901.429 | -77908.725 | 0.025 | -77908.700 | 7.265 | 0.007 | 7.271 | 0.000 | 77908.725 |