return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
Oxirene C2H2O CH3CHO+ acetaldehyde cation

Bonding changes

Bond type H-C changed by +2
Bond type C-O lost 2
Bond type C=C lost 1
Bond type C-C gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 2428
G3 2436
G3B3 2436
G4 2439
CBS-Q 2427

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2794 2582 2582 2585 2585 2594 2577 2589 2592 2594 2576 2580 2597 2583 2581 2579 2577 2578 2580 2577
density functional BLYP 2697 2470 2470 2452 2462 2468 2435 2453 2454 2465 2429 2437 2457 2441   2426 2428   2426 2428
B1B95 2689 2533 2533 2523 2523 2523 2506 2520 2522 2527 2502 2510 2448 2511   2502 2503      
B3LYP 2724 2487 2487 2472 2480 2486 2521 2473 2474 2483 2453 2459 2531 2463 2459 2451 2453 2454 2452 2452
B3LYPultrafine   2487     2480 2486 2458 2473   2483 2453 2459 2479 2463   2451 2453   2452 2452
B3PW91 2726 2563 2563 2475 2478 2484 2461 2475 2476 2482 2534 2464 2481 2466   2533 2534   2534 2534
mPW1PW91 2727 2563 2563 2552 2477 2559 2537 2474 2475 2559 2534 2541 2480 2543   2534 2534   2534 2534
M06-2X 2682 2510 2510 2505 2502 2507 2486 2499 2500 2504 2482 2488 2503 2487   2482 2480   2483 2480
PBEPBE 2620 2468 2468 2452 2457 2462 2433 2450 2452 2459 2499 2437 2455 2438   2426 2427   2427 2427
PBEPBEultrafine   2468     2457 2462 2433 2450   2459 2427 2437 2455 2438   2426 2427   2427 2427
PBE1PBE 2720 2553 2553 2542 2543 2543 2526 2463 2542 2548 2522 2529 2469 2531   2523 2522   2523 2522
HSEh1PBE 2720 2554 2554 2543 2466 2472 2526 2464 2465 2548 2522 2529 2470 2531   2523 2522   2523 2522
TPSSh 2724 2484 2484 2472 2553 2484 2460 2476 2477 2483 2534 2464 2556 2466 2462 2458 2533 2534 2458 2533
wB97X-D 2732 2564 2564 2554 2555 2561 2539 2475 2554 2560 2537 2544 2481 2547 2544 2536 2539 2540 2537 2539
B97D3 2731 2502 2502 2488 2494 2499 2472 2489 2490 2497 2468 2476 2493 2478 2474 2467 2467 2469 2467 2540
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2686 2465 2465 2435 2358 2395 2443 2370 2398 2457 2431 2381 2407 2451 2440 2365 2435 2433 2365 2434
MP2=FULL 2686 2465 2465 2435 2358 2471 2444 2369 2398 2462 2431 2380 2408 2454 2442 2365 2440 2435 2365 2439
MP3         2483   2500       2496 2514 2535 2512         2502  
MP3=FULL   2497 2497 2477 2483 2523 2501 2497 2530 2518 2496 2514 2536 2515   2502 2505   2503  
MP4   2414     2397       2437   2394 2418 2449 2413   2406 2397   2406  
MP4=FULL   2414     2397       2437   2394   2450     2407 2402   2407  
B2PLYP 2711 2453 2453 2434 2441 2456 2428 2441 2450 2451 2421 2434 2456 2435   2424 2422   2424 2422
B2PLYP=FULL 2711 2453 2453 2434 2441 2456 2429 2441 2450 2452 2421 2434 2456 2435   2424 2424   2424 2423
B2PLYP=FULLultrafine 2711 2453 2453 2434 2515 2456 2429 2441 2450 2452 2421 2434 2530 2510   2424     2424 2423
Configuration interaction CID   2518 2518 2501 2508     2520     2518   2554 2533         2525  
CISD   2524 2524 2508 2514     2525     2521   2558 2536         2529  
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2516 2516 2495 2505 2542 2518 2518 2548 2534 2515 2531 2480 2531   2520     2521  
QCISD(T)         2417     2429       2441 2468     2431 2499      
QCISD(T)=FULL         2417   2503       2496   2469     2431     2431  
Coupled Cluster CCD   2497 2497 2476 2486 2524 2502 2499 2531 2516 2498 2514 2537 2514   2504     2504  
CCSD         2503 2540 2517 2516 2546 2533 2514 2530 2553 2530   2519     2520  
CCSD=FULL         2503         2538 2514 2530 2554 2533   2520     2521  
CCSD(T)         2490 2527 2503 2429 2458 2517 2496 2440 2468     2503        
CCSD(T)=FULL         2490           2495 2440 2468     2504        
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 daug-cc-pVDZ daug-cc-pVTZ

Proton Affinities in kJ/mol
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 2596 2594 2586 2580 2586 2586     2580
density functional BLYP                 2436
B1B95                 2507
B3LYP 2546 2482 2538 2471 2463 2464     2459
B3LYPultrafine                 2459
B3PW91                 2539
mPW1PW91                 2539
M06-2X                 2485
PBEPBE                 2434
PBEPBEultrafine                 2434
PBE1PBE                 2527
HSEh1PBE                 2527
TPSSh                 2462
wB97X-D 2558 2565 2549 2551 2550 2551     2543
B97D3                 2474
Moller Plesset perturbation MP2 2432 2437 2419 2424 2417 2416     2444
MP2=FULL                 2446
MP3                 2507
MP3=FULL                 2508
MP4                 2407
MP4=FULL                 2408
B2PLYP                 2429
B2PLYP=FULL                 2430
B2PLYP=FULLultrafine                 2430
Configuration interaction CID                 2528
CISD                 2531
Quadratic configuration interaction QCISD                 2526
QCISD(T)                 2507
Coupled Cluster CCD                 2509
CCSD                 2524
CCSD=FULL                 2526
CCSD(T)                 2507
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.