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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 | -161.4832456 | -161.8177776 | 0.3345320 | 0.0000000 | 161.8177776 | ||||||
cm-1 | 1003.4 | 1638.9 | -635.5 | ||||||||
eV | -4394.183 | 0.124 | -4394.058 | -4403.286 | 0.203 | -4403.082 | 9.103 | -0.079 | 9.024 | 0.000 | 4403.286 |