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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 | -114.9771712 | -115.2803840 | 0.3032129 | 0.0000000 | 115.2803840 | ||||||
cm-1 | 9047.8 | 8447.3 | 600.5 | ||||||||
eV | -3128.688 | 1.122 | -3127.566 | -3136.939 | 1.047 | -3135.891 | 8.251 | 0.074 | 8.325 | 0.000 | 3136.939 |