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Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiCl (Clorosilylidyne)

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
semi-empirical PM3  
composite G2 7.246
G3 7.314
G3B3 7.318
G4 7.327
CBS-Q 7.249
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 4.810 7.869 7.168 7.849 7.167 7.167 7.178 7.182 7.182 7.023   7.128 7.147 7.043 7.026 7.156 7.051 7.029 7.016 7.049
density functional LSDA 5.323 2.293 7.852 8.270 7.842 7.842 7.875 7.894 7.894 7.745     7.822 7.793   7.861        
BLYP 4.751 7.676 7.237 7.659 7.249 7.249 7.305 7.312 7.312 7.152     7.217 7.194            
B1B95 5.255   7.373 7.850 7.346 7.346 7.370 7.365 7.365 7.232     7.319 7.248   7.342 7.259      
B3LYP 5.108 7.995 7.484 7.976 7.490 7.490 7.530 7.537 7.537 7.376   7.482 7.460 7.411 7.398 7.506 7.424 7.403 7.386  
B3LYPultrafine         7.489                              
B3PW91 5.219 8.104 7.591 8.059 7.572 7.572 7.591 7.602 7.602 7.456     7.554 7.481            
mPW1PW91 5.238 8.121 7.594 8.082 7.580 7.580 7.600 7.607 7.607 7.460     7.559 7.484            
M06-2X     7.390   7.402           7.294                  
PBEPBE 4.921 7.880 7.438 7.849 7.437 7.437 7.474 7.481 7.481 7.339     7.412 7.369            
PBE1PBE         7.554                              
HSEh1PBE   8.081     7.545   7.567             7.452            
TPSSh         7.564   7.584     7.455       7.476            
wB97X-D     7.524   7.502   7.521   7.529     7.472 8.559 7.389     7.392      
B97D3   7.857     7.393   7.427   7.443   7.321 7.389   7.321     7.336     7.335
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 4.212 7.451 6.996 7.440 7.006 7.006 7.030 7.041 7.041 7.129   7.046 7.087 7.169 7.200 7.213 7.211      
MP2=FULL 4.191 7.447 6.983 7.435 6.993 6.993 7.016 7.032 7.032 7.105     7.078 7.148 7.174     7.188 7.116  
MP3         7.042                              
MP3=FULL         7.030   7.053                          
MP4         6.968                              
B2PLYP         7.264                 7.271            
B2PLYP=FULLultrafine         7.260               7.272 7.265     7.288      
Configuration interaction CID   7.519 7.059 7.507 7.066     7.100                        
CISD   7.476 7.051 7.461 7.056     7.092                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   7.395 7.019 7.380 7.025 7.025 7.051 7.066 7.066 7.221     7.142 7.266            
QCISD(T)         6.984               7.104 7.255   7.258 7.306      
Coupled Cluster CCD   7.481 7.036 7.471 7.047 7.047 7.071 7.084 7.084 7.209     7.151 7.252   7.278 7.290      
CCSD         7.039                              
CCSD(T)                         7.111 7.258   7.265 7.308      
CCSD(T)=FULL         6.981                              
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z 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 8.016 7.236 7.869 7.136 8.123 7.794     7.010
density functional B3LYP 8.125 7.561 7.973 7.444 8.235 7.933     7.379
PBEPBE                 7.341
Moller Plesset perturbation MP2 7.557 7.156 7.452 7.070 7.633 7.368     7.140
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.