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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 | -297.2714919 | -297.5467441 | 0.2752521 | 0.0000000 | 297.5467441 | ||||||
cm-1 | 395.9 | 370.5 | 25.4 | ||||||||
eV | -8089.169 | 0.049 | -8089.120 | -8096.659 | 0.046 | -8096.613 | 7.490 | 0.003 | 7.493 | 0.000 | 8096.659 |