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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
dichloromethylene anion CCl2- CHCl2 dichloromethyl radical

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 1486
G3 1484
G3B3 1490
G4 1492
CBS-Q 1481

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 1737 1400 1491 1431 1528 1533 1508 1504 1509 1538 1513 1515 1527 1493 1515
ROHF   1396 1486   1528 1533 1503 1505 1510     1516 1528 1495 1517
density functional LSDA 1761 1525 1525 1474 1536 1540 1494 1499 1504 1541   1526 1516 1480 1496
BLYP 1732 1437 1499 1454 1518 1522 1474 1481 1486 1527   1512 1505    
B1B95 1751 1516 1516 1465 1539 1539 1507 1507 1512 1546   1528 1528 1494 1511
B3LYP 1732 1438 1509 1459 1530 1534 1493 1496 1501 1538 1504 1521 1519 1482 1500
B3LYPultrafine         1529                   1500
B3PW91 1738 1443 1517 1469 1539 1543 1510 1511 1516 1547   1529 1530    
mPW1PW91 1739 1444 1519 1471 1541 1545 1512 1514 1519 1549   1531 1533 1499 1518
M06-2X     -9978                        
PBEPBE 1745 1445 1511 1466 1531 1535 1492 1499 1503 1539   1523 1519 1482 1498
PBE1PBE         1540                    
TPSSh         1528   1500     1537     1521    
wB97X-D     1521   1540   1510   1516   1518 1620 1531   1516
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 1796 1446 1519 1467 1553 1573 1532 1525 1546 1546 1541 1546 1535 1490 1510
MP2=FULL 1796 1446 1520 1467 1555 1576 1535 1527 1548 1554   1548 1546 1492 1526
ROMP2 1894 2386 2386 1856 2512 2533 2519 2552 2573 2830   2548 2908 2595  
MP3         1544   1581                
MP3=FULL         1554   1538                
MP4   1442     1549       1543       1533    
B2PLYP                         1524    
Configuration interaction CID   1444 1523 1467 1553     1527              
CISD   1442 1522 1464 1552     1526              
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   1445 1524 1464 1552 1573 1533 1525 1546 1548   1545 1538 1492 1515
QCISD(T)         1549             1544 1533    
Coupled Cluster CCD   1448 1526 1469 1553 1574 1536 1526 1547 1549   1546 1539 1495 1518
CCSD         1546             1538 1534    
CCSD(T)         1550             1544 1533 1487 1507
CCSD(T)=FULL         1552             1546 1546 1489 1525
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 1413 1500 1413 1501 1423 1427
density functional B3LYP 1421 1487 1424 1490 1454 1457
Moller Plesset perturbation MP2 1443 1505 1442 1504 1467 1464
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.