National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen cyanide HCN H2CN+ hydrocyanonium cation

Bonding changes

Bond type H-C changed by +1
Bond type C#N lost 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 392
G3 391
G3B3 399
G4 402
CBS-Q 388

Proton Affinities in kJ/mol
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 592 439 439 457 455 461 455 449 454 462 451 461 456 455 458 455 455
density functional LSDA 517 400 400 408 414 418 406 398 403 419   414 405   406    
SVWN                     401            
BLYP 548 433 433 442 448 453 437 432 437 452   446 437        
B1B95 528 417 417 429 440 440 430 418 429 440   436 437   436 435  
B3LYP 543 424 424 435 440 446 433 427 431 445 428 440 432 430 432 430 430
B3LYPultrafine         440                     430  
B3PW91 536 420 420 434 439 444 435 429 433 444   441 435        
mPW1PW91 535 421 419 432 439 445 435 430 432 443   442 436        
M06-2X     414                            
PBEPBE 537 425 425 435 441 446 434 429 434 446   441 434        
PBE1PBE         434                        
TPSSh         446   441     452     442        
wB97X-D     421   440       434       437     436  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 465 350 350 349 358 373 363 351 364 363 363 369 360   357 355  
MP2=FULL 466 350 350 349 357 373 363 350 364 362   369 361   358 357  
MP3         409                        
MP3=FULL         409   417                    
MP4   396     402       406                
B2PLYP                         412        
Configuration interaction CID   404 404 411 416     410                  
CISD   413 413 423 423     417                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   414 414 423 426 441 432 421 432 431   439 428        
QCISD(T)         422             435 422   424 826  
Coupled Cluster CCD   396 396 402 409 425 416 404 417 415   423 413   413 386  
CCSD         423                        
CCSD(T)         421             434 421   423 823  
CCSD(T)=FULL         -2968               422        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 462 464 459 454 454 454
density functional B3LYP 438 448 436 441 427 428
Moller Plesset perturbation MP2 346 359 343 356 334 333
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.