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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 | -129.2938955 | -129.6193752 | 0.3254796 | 0.0000000 | 129.6193752 | ||||||
cm-1 | 1203.8 | 1407.9 | -204.1 | ||||||||
eV | -3518.266 | 0.149 | -3518.117 | -3527.123 | 0.175 | -3526.948 | 8.857 | -0.025 | 8.831 | 0.000 | 3527.123 |