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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 | -623.0374101 | -623.5087618 | 0.4713517 | 0.0000000 | 623.5087618 | ||||||
cm-1 | 2387.1 | 1790.2 | 596.9 | ||||||||
eV | -16953.710 | 0.296 | -16953.414 | -16966.536 | 0.222 | -16966.314 | 12.826 | 0.074 | 12.900 | 0.000 | 16966.536 |