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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
germylene anion GeH2- GeH3 Germyl radical

Bonding changes

Bond type H-Ge changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1425
G3 1419
G3B3 1420
CBS-Q 1422

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 2028 1482 1489 1474 1485 1503 1476 1468 1477 1503 1490 1490 1479 1473 1463 1467 1469
ROHF   1482 1489 1474 1485 1503 1458 1468 1477   1490 1490 1479 1473 1463 1467 1469
density functional LSDA 2776 1442 1442 1447 1440 1455 1418 1413 1418 1454 1436 1439 1422   1402 1408  
SVWN   1460     1440 1455 1418 1413 1418 1454   1439 1422   1402 1408  
BLYP 2012 1488 1470 1475 1469 1485 1440 1439 1444 1484 1465 1467 1450        
B1B95 1999 1476 1476 1478 1475 1475 1459 1453 1459 1490 1474 1475 1463   1443 1448  
B3LYP 2010 1487 1474 1476 1473 1489 1452 1447 1453 1488 1471 1472 1457 1450 1435 1442 1443
B3LYPultrafine         1474                     1442  
B3PW91 2006 1485 1475 1476 1474 1490 1460 1454 1460 1490 1474 1475 1463        
mPW1PW91 2006 1484 1475 1476 1475 1491 1461 1455 1461 1491 1475 1476 1464   1447 1451  
M06-2X 2004 1482 1472 1472 1472 1488 1459 1451 1457 1486 1469 1471 1462   1443 1450  
PBEPBE 2004 1479 1464 1470 1465 1480 1442 1439 1445 1480 1462 1464 1449   1427 1432  
HSEh1PBE 2005 1480 1470 1471 1469 1485   1447 1453 1485 1468 1470 1456   1439 1443  
TPSSh         1480   1467     1497     1471        
wB97X-D     1476   1476   1463   1462   1475 1463 1464     1452  
B97D3   1492     1480       1463             1453  
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 2049 1497 1476 1487 1469 1499 1467 1450 1473 1494 1493 1492 1479 1470 1453 1463  
MP2=FULL 2050 1497 1476 1488 1468 1501 1469 1448 1474 1498 1493 1494 1487 1488 1457 1476  
ROMP2 2049 1474 1474 1487 1467 1497 1466 1448 1472 1491 1491 1491 1476   1451    
MP3         1467                        
MP3=FULL         1467   1470                    
MP4   1504     1467       1473       1478        
Configuration interaction CID   1504 1479 1495 1471     1452                  
CISD   1503 1479 1494 1471     1452                  
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   1504 1477 1494 1468 1499 1468 1450 1475 1494 1496 1496 1482   1456 1467  
QCISD(T)         1468           1495 1495 1479   1453 1462  
Coupled Cluster CCD   1504 1478 1495 1469 1500 1469 1450 1476 1496 1496 1496 1482   1457 1468  
CCSD         1469             1496 1482        
CCSD(T)         1468           1495 1495 1479 1470 1453 1462 1467
CCSD(T)=FULL         1468           1495 1497 1485   1457 1473  
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 1445   1442   1478 1459
density functional B3LYP 1446   1440   1479 1459
Moller Plesset perturbation MP2 1454   1450   1495 1473
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.