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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
phenyl anion C6H5- C6H6 Hexa-1,5-diene-3-yne

Bonding changes

Bond type H-C changed by +1
Bond type C:C lost 6
Bond type C#C gained 1
Bond type C-C gained 2
Bond type C=C gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1382
G3 1387
G3B3 1388
CBS-Q 1397

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1750 1504 1504 1496 1489 1494 1439 1470 1475 1502   1460 1462 1466 1469 1432 1453
density functional LSDA 1651 1412 1412 1413 1392 1395 1328 1365 1370 1393   1349   1361 1357 1319 1336
BLYP 1712 1505 1505 1506 1490 1493 1420 1464 1469 1494   1447   1456 1458    
B1B95 1692 1467 1467 1473 1454 1454 1400 1432 1437 1459   1420   1426 1427 1390 1409
B3LYP 1705 1492 1492 1492 1476 1479 1413 1452 1457 1481   1437 1437 1444 1447 1404 1426
B3LYPultrafine         1476                 1444 1447 1404 1426
B3PW91 1695 1469 1469 1474 1456 1460 1403 1433 1438 1462   1423   1429 1431    
mPW1PW91 1690 1461 1461 1467 1449 1453 1395 1426 1432 1456   1416   1422 1424 1387 1406
M06-2X     1467                            
PBEPBE 1474 1463 1463 1471 1452 1456 1390 1427 1432 1456   1413 1414 1423 1422 1382 1399
PBEPBEultrafine         1453                 1423 1422 1382 1399
PBE1PBE 1687 1453 1453 1459 1441 1441 1386 1418 1424 1447   1407   1414 1415 1378 1396
HSEh1PBE 1689 1458 1458 1462 1445 1448 1164 1422 1427 1450   1410   1417 1419 1381 1400
TPSSh                   1472              
wB97X-D     1473                           1413
B97D3   1491     1480   1419   1459   1429       1452   1429
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1861 1532 1532   1458 1473 1397 1422 1436 1452     1399 1427 1410 1371 1159
MP2=FULL 1861 1532 1532   1458 1474 1398 1421 1435 1450       1428 1415 1372 1158
MP3         1473                        
MP4   1542     1475       1455         1447 1430 1390  
MP4=FULL   1543     1476       1455         1448   1392  
Configuration interaction CID   1298 1298 1287 1474     1216                  
CISD   1299 1299 1287 1475     1449                  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1557 1557   1488 1504 1432 1455 1469 1486       1461 1448 1409  
QCISD(T)         1481                 1454   1399  
Coupled Cluster CCD   1557 1557   1486 1501 1431 1452 1466 1484       1458 1446 1409  
CCSD         1487                 1460   1186  
CCSD=FULL         1262                 1461 1453 1411  
CCSD(T)         1481                 1453   1399  
CCSD(T)=FULL         1482                     1400  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1414 1406 1445 1447 1457 1457
density functional B3LYP         1418 1402 1432 1423 1454 1454
Moller Plesset perturbation MP2           1381     1476 1476
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.