National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for ScH (Scandium monohydride)

Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.
Ionization Energies in eV
Methods with predefined basis sets
composite G2 6.481
CBS-Q 6.421
Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 4.061 5.269 5.269 5.266 5.234 5.244 5.305 5.188 5.193 5.236   5.267 5.238 5.264 5.231 5.264 5.264
density functional LSDA 5.928 6.928 6.928 6.834 6.834 6.833 6.834 6.842 6.834 6.833   6.775 6.775 6.797 6.765 6.796  
BLYP 5.233     6.211 6.209 6.210 6.200 6.225 6.219 6.205   6.142 6.136 6.163      
B1B95 5.240   6.214 6.236 6.231 6.231 6.120 6.237 6.225 6.224   6.236 5.840 6.237   6.235  
B3LYP 5.375 6.441 6.441 6.472 6.466 6.462 6.512 6.477 6.466 6.457   6.483 6.491 6.487 6.476 6.487  
B3LYPultrafine   6.441     6.466 6.462 6.513 6.477       6.483 6.491 6.487 6.476 6.487  
B3PW91 5.351 6.287 6.287 6.330 6.324 6.321 6.364 6.329 6.317 6.316   6.335 6.337 6.336      
mPW1PW91 5.294 6.242 6.242 6.278 6.271 6.268 6.311 6.276 6.265 6.264   6.282 6.281 6.279 6.267 6.278  
M06-2X 5.246 6.489 6.489 6.462 6.461 6.460 6.506 6.448 6.438 6.452 6.464 6.453 6.451 6.450 6.439 6.447  
PBEPBE 5.296 6.263 6.263 6.175 6.173 6.175 6.164 6.178 6.172 6.171   6.098 6.082 6.113 6.077 6.113  
PBEPBEultrafine   6.263     6.173 6.175 6.164 6.178       6.098 6.082 6.113 6.077 6.113  
PBE1PBE 5.258   6.261 6.293 6.287 6.287 6.328 6.289 6.278 6.279   6.295 6.297 6.296 6.283 6.295  
HSEh1PBE 5.283 6.273 6.273 6.310 6.304 6.301   6.311 6.299 6.297   6.315 6.317 6.314 6.303 6.314  
TPSSh   6.243 6.243 6.270 6.262 6.260 6.307 6.265   6.256   6.279 6.278 6.282 6.264 6.282  
wB97X-D     6.129   6.008   6.012   5.993     5.948 4.354 5.960   6.410  
B97D3                     6.130           6.115
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 4.646 5.804 5.804 5.872 5.857 5.897 6.009 5.601 5.636 5.927   5.974 6.022 6.096 6.018 6.111  
MP2=FULL 4.729 6.142 6.142 6.275 6.162 6.195 6.323 5.910 5.937 6.199   6.388 6.400 6.424 6.221 6.437  
MP3         6.060   6.222         6.191 6.237 6.273      
MP3=FULL         6.254   6.408         6.461 6.489 6.447      
MP4   6.101     6.161       5.756     6.280 6.321 6.353 6.315 6.357  
MP4=FULL   6.319     6.346       5.987       6.549 6.562 6.364 6.561  
B2PLYP 5.104 6.172 6.172 6.208 6.203 6.211 6.278 6.116 6.116 6.218   6.244 6.271 6.290 6.262 6.294  
B2PLYP=FULL 5.126 6.257 6.257 6.313 6.298 6.305 6.381 6.216 6.216 6.310   6.366 6.383 6.406 6.322 6.412  
B2PLYP=FULLultrafine         6.298               6.383 6.406   6.412  
Configuration interaction CID   6.098 6.098 6.175 6.144     5.699                  
CISD   6.064 6.064 6.141 6.117     5.681                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   6.126 6.126 6.208 6.184 6.215 6.320 5.709 5.744 6.222   6.271 6.313 6.340 6.305 6.343  
QCISD(T)         6.213             6.303 6.354 6.389 6.349 6.395  
QCISD(T)=FULL         6.344   6.490           6.528 6.541 6.347 6.545  
Coupled Cluster CCD   6.152 6.152 6.234 6.204 6.241 6.348 5.721 5.762 6.245   6.306 6.346 6.371 6.338 6.374  
CCSD         6.182             6.268 6.311 6.337 6.304    
CCSD=FULL         6.249             6.400 6.432 6.412 6.253 6.413  
CCSD(T)         6.213             6.302 6.353 6.388 6.349 6.394  
CCSD(T)=FULL         6.345             6.491 6.529 6.542 6.349 6.546  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 5.337   5.334   5.230 5.375     5.285
density functional B3LYP 6.532   6.527   6.031 6.563     6.501
PBEPBE                 6.116
Moller Plesset perturbation MP2 5.984   5.983   5.770 6.112     6.114
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.