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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 | -748.4756417 | -748.7418082 | 0.2661664 | 0.0000000 | 748.7418082 | ||||||
cm-1 | 320.8 | 250.6 | 70.3 | ||||||||
eV | -20367.058 | 0.040 | -20367.018 | -20374.301 | 0.031 | -20374.270 | 7.243 | 0.009 | 7.251 | 0.000 | 20374.301 |