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Comparison of polarizabilities for (Nitrous acid)

17 06 15 14 30
Units are Å3
No experimental value is available. Calculated isotropic polarizabilites are listed.
The isotropic polarizability is defined as the average of the diagonal terms of the polarizability tensor.
Isotropic polarizabilities in Å3
Methods with predefined basis sets
semi-empirical PM6 2.247

Isotropic polarizabilities in Å3
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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.207 1.741 1.741 1.901 1.979 1.987 2.396 1.962 1.993 2.186 2.594 2.229 1.909 2.237 2.430 2.629 2.668 2.237 2.684
density functional LSDA 1.352 1.967 1.967 2.227 2.247 2.256 2.947 2.300 2.327 2.456     2.194 2.606   3.215   2.606  
BLYP 1.437       2.360       2.450 2.562     2.303     3.400      
B1B95 1.330 1.913 1.913 2.141 2.158 2.183 2.764 2.200 2.229 2.385     2.116 2.478   2.994   2.478  
B3LYP 1.358 1.943 1.943 2.180 2.212 2.219 2.849 2.247 2.274 2.425 3.047 2.585 2.154 2.488   3.110 3.164 2.488  
B3LYPultrafine         2.211   2.851             2.548     3.164    
B3PW91 1.336               2.247 2.409           3.041      
mPW1PW91 1.318   1.898 2.125         2.219 2.380       2.484   3.007   2.484  
M06-2X     1.869   2.116           2.859                
PBEPBE 1.396 2.035 2.034 2.313 2.318 2.327 3.031 2.370 2.398 2.529 3.233   2.266 2.679   3.317 3.293 2.679  
PBEPBEultrafine         2.318                            
PBE1PBE         2.166                            
HSEh1PBE   1.903     2.170   2.761             2.488          
TPSSh         2.255   2.869             2.584          
wB97X-D     1.870   2.150   2.732   2.205     2.502 2.732 2.485     3.068    
B97D3   2.027     2.317   2.995   2.394   3.208 2.711   2.672     3.335   3.364
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1.825 1.825 2.106 2.165 2.172   2.152       2.508 2.090 2.478   3.083   2.478  
B2PLYP         2.233                 2.562          
B2PLYP=FULLultrafine         2.234               2.172 2.558     3.180    
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 cc-pV(T+d)Z daug-cc-pVTZ

Isotropic polarizabilities in Å3
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 2.056 2.110 2.168 2.210 2.005 2.009     2.352
density functional B1B95 2.285 2.302              
B3LYP 2.348 2.367 2.489 2.492 2.295 2.300     2.700
PBEPBE                 2.841
Moller Plesset perturbation MP2 2.277 2.337 2.424 2.473 2.226 2.232     2.632
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.
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