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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Germanium anion Ge- GeH germylidene

Bonding changes

Bond type H-Ge gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1447
G3 1448
G3B3 1449
CBS-Q 1442

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 2039 1416 1429 1405 1428 1439 1404 1411 1417 1444 1441 1438 1424 1415 1403 1408 1409
ROHF   1416 1423 1405 1422 1433 1387 1405 1410   1435 1431 1417 1408 1395 1400 1402
density functional LSDA 2154 1464 1464 1459 1465 1474 1424 1438 1441 1476   1470 1448     1425  
SVWN   1471     1465 1474 1424 1438 1441 1476   1470 1448   1420 1425  
BLYP 2217 1528 1516 1514 1516 1525 1467 1487 1490 1527 1526 1521 1499        
B1B95 2096 1506 1506 1501 1512 1512 1477 1487 1490 1523 1505 1513 1496   1468 1474  
B3LYP 2169 1515 1508 1502 1508 1517 1468 1483 1486 1520 1517 1513 1494 1482 1463 1469 1471
B3LYPultrafine         1507             1513 1494   1463 1469  
B3PW91 2140 1487 1484 1476 1484 1494 1453 1464 1468 1497 1493 1490 1473        
mPW1PW91 2128 1480 1479 1469 1479 1489 1448 1460 1464 1492 1488 1486 1469   1445 1450  
M06-2X 2099 1496 21952 1462 1474 1484 1446 1457 1461 1481 1494 1483 1472   1441 1455  
PBEPBE 2178 1487 1481 1476 1482 1491 1441 1458 1462 1494 1491 1488 1468   1438 1442  
PBEPBEultrafine         1482             1488 1468   1437 1442  
PBE1PBE 2124 1474 1474 1464 1474 1474 1443 1455 1458 1487 1484 1481 1464   1440 1444  
HSEh1PBE 2126 1478 1477 1469 1479 1488 1445 1457 1461 1491 1488 1485 1468   1441 1447  
wB97X-D     1625   1625   1566   1591   1632 6907 1599     1563  
B97D3   1574     1639       1543             1565  
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 2089 1462 1435 1450 1607 1458 1421 1575 1444 1459 1469 1466 1454 1446 1425 1438 1445
MP2=FULL 2091 1462 1436 1452 1431 1459 1423 1417 1444 1462 1471 1467 1460   1427 1449 1462
ROMP2 2089 1436 1436 1449 1432 1459 1422 1420 1445 1460 1470 1466 1455   1425    
MP3         1437                        
MP4   1483     1444       1458   1486 1483 1468   1439 1451  
MP4=FULL   1483     1444       1460     1484 1474   1441 1461  
Configuration interaction CID   1483 1449 1472 1444     1431                  
CISD   1485 1451 1473 1447     1434                  
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   1487 1455 1475 1449 1475 1437 1436 1463 1478 1490 1487 1475   1445 1459  
QCISD(T)         1450           1491 1488 1474   1444 1456  
Coupled Cluster CCD   1485 1452 1474 1446 1472 1435 1433 1460 1475 1487 1484 1472   1442 1455  
CCSD         1449           1489 1486 1474 1467 1444 1458  
CCSD=FULL         1450           1491 1488 1480 1475 1447 1468 1479
CCSD(T)         1450           1491 1488 1474 1465 1444 1456  
CCSD(T)=FULL         1451           1493   1479   1447 1466  
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 1378   1385   1412 1400
density functional B3LYP 1464   1469   1496 1482
Moller Plesset perturbation MP2 1421   1428   1461 1446
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.