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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Trichloromethyl anion CCl3- CHCl3 Chloroform

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2  
G3B3  
G3MP2  
CBS-Q 1451

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1697 1422 1500 1447 1527 1531 1512 1506 1511 1537 1518 1517 1529 1500 1518
density functional LSDA 1684 1425 1485 1443 1499 1502 1468 1466 1470 1505   1495 1486 1458  
SVWN   1425     1499   1468       1478        
BLYP 1654 1405 1462 1419 1482 1486 1448 1449 1453 1493   1481 1476    
B1B95 1665 586 1490 1449 1514 1516 1489 1487 1490 1520   1506 1509 1479 1494
B3LYP 1668 1421 1484 1439 1505 1508 1477 1475 1479 1513 1488   1499 1467 1483
B3LYPultrafine         1505                    
B3PW91 1673 1428 1491 1450 1514 1517 1492 1489 1493 1522   1507 1510    
mPW1PW91 1677 1427 1495 1454 1513 1516 1491 1489 1498 1526   1506 1510    
M06-2X     1504   1504                    
PBEPBE 1667 1416 1474 1434 1495 1499 1467 1467 1471 1505   1492 1491    
PBE1PBE         1516                    
HSEh1PBE   1430     1515   1492           1511    
TPSSh         1502   1481     1512     1500    
wB97X-D     1502   1520   1498   1497   1506 1498 1515   1503
B97D3   1412     1500       1475           1482
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1755 1440 1504 1458 1537 1558   1514 1535   1535 1534   1483  
MP2=FULL   1440     1539 1560 1526 1516 1537     1536     1516
MP3         1537   1544                
MP3=FULL         1539   1531                
MP4         1529                    
B2PLYP         1517               1507    
Configuration interaction CID         1543                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1433     1535 1556 1525 1513 1535            
Coupled Cluster CCD         1540                    
CCSD         1537                    
CCSD(T)         1531                    
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 aug-cc-pVDZ aug-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
hartree fock HF 1434 1510 1431 1508 1440 1447
density functional B3LYP 1412 1475 1414 1476 1446 1449
Moller Plesset perturbation MP2 1445 1501 1440 1498 1467 1466
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.