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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 | -56.8921493 | -57.0615142 | 0.1693649 | 0.0000000 | 57.0615142 | ||||||
cm-1 | 10420.9 | 9053.8 | 1367.1 | ||||||||
eV | -1548.114 | 1.292 | -1546.822 | -1552.723 | 1.123 | -1551.600 | 4.609 | 0.169 | 4.778 | 0.000 | 1552.723 |