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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
selenium monohydride anion HSe- H2Se Hydrogen selenide

Bonding changes

Bond type H-Se changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G2 1401
G3 1398
G3B3 1400
G3MP2 1402
G4 1402
CBS-Q 1399

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1868 1441 1489 1429 1468 1481 1424 1427 1437   1421 1437 1467 1437 1429 1415 1421 1408 1415 1421
density functional LSDA 1865 836 1490 1444 1466 1476 1404 1414 1420 1475     1459 1417   1393 1398      
BLYP 1901 1494 1521 1479 1497 1507 1424 1443 1449 1507 1419 1443 1490 1444   1413 1419   1413 1419
B1B95 1870 913 1509 1463 1475 1499 1433 1459 1449 1498 1429 1446 1482 1440   1415 1421   1422 1429
B3LYP 1886 1481 1512 1467 1490 1501 1428 1439 1446 1500 1423 1442 1484 1443 1433 1417 1423 1424 1416 1422
B3LYPultrafine   1481     1490 1501 1428 1439   1500 1423 1442 1484 1443   1417 1423   1416 1422
B3PW91 1879 1472 1507 1461 1487 1498 1435 1443 1449 1497 1431 1446 1481 1447   1425 1431   1425 1431
mPW1PW91 1876 1469 1505 1458 1485 1496 1434 1442 1449 1495 1430 1445 1480 1446   1424 1430   1423 1429
M06-2X 1861 1459 1497 1437 1464 1475 1416 1419 1425 1474   1425 1456 1427   1404 1410   1405 1411
PBEPBE 1890 1480 1511 1468 1490 1479 1426 1441 1447 1499 1421 1442 1483 1443   1416 1421   1415 1420
PBEPBEultrafine   1480     1490 1500 1426 1441   1499 1421 1442 1483 1443   1416 1421   1415 1420
PBE1PBE 1875 1502 1502 1455 1482 1482 1430 1438 1445 1493 1425 1442 1477 1443   1420 1425   1420 1425
HSEh1PBE 1875 1467 1503 1456 1483 1494 1429 1437 1444 1493 1424 1441 1477 1442   1419 1424   1419 1424
TPSSh 1887 1475 1510 1465 1490 1501 1439 1447 1454 1501 1435 1450 1486 1451 1444 1429 1434 1435 1429 1434
wB97X-D 1881 1468 1506 1460 1487 1498 1435 1443 1450 1498 1431 1447 -4231 1448 1439 1424 1431 1432 1424 1431
B97D3 1894 1499 1528 1486 1506 1516 1441 1455 1461 1515 1436 1456 1499 1457 1447 1430 1436 1437 1430 1435
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1902 1473 1490 1457 1466 1493   1422 1449 1481 1415 1452 1489 1447 1432 1414 1423 1423 1414  
MP2=FULL 1903 1473 1491 1458 1466 1495 1430 1421 1450 1485 1416 1453 1490 1453 1435 1416 1432 1414 1416 1434
MP3         1474   1501       1423 1463 1500 1455         1425 1433
MP3=FULL   1482 1500 1467 1475 1504 1440 1431 1461 1492 1426 1464 1501 1460   1427 1440   1427 1442
MP4   1486     1478       1462   1423 1465 1504 1456   1426 1431   1426 1432
MP4=FULL   1486     1480       1464   1425   1506 1462   1429 1439   1428  
B2PLYP 1887 1475 1504 1461 1480 1497 1427 1433 1446 1492 1419 1445 1484 1443   1415 1421   1414 1421
B2PLYP=FULL 1888 1475 1504 1462 1481 1497 1428 1433 1447 1493 1420 1445 1485 1445   1416 1424   1415 1424
B2PLYP=FULLultrafine 1888 1475 1504 1461   1497 1428 1433 1447 1493 1420 1445       1416     1415 1424
Configuration interaction CID   1484 1501 1468 1477     1434     1428   1499 1457         1429 1438
CISD   1485 1502 1469 1478     1435     1429   1500 1457         1430 1439
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1488 1504 1471 1479 1505 1441 1435 1463 1491 1428 1466 1503 1458   1429 1436   1429 1437
QCISD(T)         1480     1436     1425 1467 1505 1458   1428 1433   1427 1434
QCISD(T)=FULL         1481   1444       1427   1507 1463 1444 1430 1441 1438 1430 1443
Coupled Cluster CCD   1487 1503 1470 1478 1504 1441 1434 1462 1490 1427 1465 1502 1457   1429 1435   1429 1436
CCSD         1479 1505 1441 1435 1463 1491 1428 1466 1503 1458 1443 1429 1436 1436 1429 1437
CCSD=FULL         1480         1495 1430 1467 1505 1464 1446 1431 1445   1431 1447
CCSD(T)         1480 1506 1441 1436 1464 1490 1425 1467 1505 1458 1440 1428 1433 1433 1428 1434
CCSD(T)=FULL         65362           1427 1468 1507 1463 1444 1430 1441 1438 1430 1443
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1381   1385   1417 1375 1442   1439
density functional LSDA             1424    
BLYP             1453   1446
B1B95             1454   1449
B3LYP 1404   1406   1445 1390 1451   1445
B3LYPultrafine             1451   1445
B3PW91             1453   1449
mPW1PW91             1453   1448
M06-2X             1433   1428
PBEPBE             1451   1445
PBEPBEultrafine             1451   1445
PBE1PBE             1449   1445
HSEh1PBE             1448   1444
TPSSh             1457   1453
wB97X-D 1404   1406   1438 1394 1455   1450
B97D3             1464   1459
Moller Plesset perturbation MP2 1403   1407   1452 1395 1453   1445
MP2=FULL             1457   1449
MP3             1461   1454
MP3=FULL             1465   1457
MP4             1462   1455
MP4=FULL             1466   1458
B2PLYP             1450   1444
B2PLYP=FULL             1451   1445
B2PLYP=FULLultrafine             1451   1445
Configuration interaction CID             1462   1456
CISD             1463   1457
Quadratic configuration interaction QCISD             1464   1457
QCISD(T)             1463   1456
QCISD(T)=FULL             1467   1460
Coupled Cluster CCD             1463   1456
CCSD             1464   1457
CCSD=FULL             1468   1461
CCSD(T)             1463   1456
CCSD(T)=FULL             1467   1460
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.