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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
carbon monoxide anion CO- COH Hydroxymethylidyne

Bonding changes

Bond type C#O lost 1
Bond type C-O gained 1
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1323
G3 1326
G3B3 1331
G4 1315
CBS-Q 1322

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 1943 1508 1508 1456 1469 1486 1389 1438 1457 1486 1389 1419 1470 1441 1425 1383 1368 1349 1401 1248
ROHF   1509 1509 1458 1469 1486 1365 1437 1456   1381 1417 1470 1440 1424 1374 1355 1336 1228 1234
density functional BLYP 1903 1505 1505 1446 1464 1476 1323 1418 1431 1475 1327 1376 1458 1407   1319 1311   1246 1237
B1B95 1881 1485 1485 1434 1452 1452 1340 1413 1429 1466 1343 1383 1449 1411   1335 1327   1244 1248
B3LYP 1894 1493 1493 1439 1457 1471 1338 1414 1430 1470 1340 1380 1453 1408 1388 1333 1326 1317 1265 1256
B3LYPultrafine   1493     1457 1471 1338 1414     1340 1379 1453 1408   1333 1326   1265 1256
B3PW91 1888 1487 1487 1436 1455 1469 1345 1414 1430 1469 1347 1386 1452 1412   1340 1333   1269 1260
mPW1PW91 1888 1486 1486 1436 1455 1469 1348 1415 1432 1469 1350 1388 1452 1414   1344 1337   1265 1263
M06-2X 1887 1478 1478 1428 1444 1458 1339 1402 1418 1457   1373 1440 1398   1334 1329   1258 1249
PBEPBE 1893 1493 1493 1437 1456 1469 1324 1413 1428 1469 1327 1376 1451 1406   1319 1311   1246 1238
PBEPBEultrafine   1493     1456 1469 1324 1413     1327 1376 1451 1406   1319 1311   1246 1238
PBE1PBE 1888 1484 1484 1433 1452 1452 1343 1412 1429 1467 1345 1384 1449 1411   1338 1331   1259 1257
HSEh1PBE 1889 1485 1485 1434 1452 1467 1342 1412 1429 1467 1344 1383 1450 1410   1338 1330   1263 1254
TPSSh 1895 1493 1493 1441 1458 1471 1349 1418 1434 1471 1351 1390 1455 1415 1398 1344 1337 1326 1272 1468
wB97X-D 1889 1484 1484 1435 1453 1467 1351 1413 1430 1467 1353 1385 1356 1412 1394 1348 1343 1336 1264 1257
B97D3 1900 1502 1502 1452 1470 1483 1354 1428 1444 1482 1356 1396 1466 1424 1404 1348 1339 1326 1260  
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 1926 1479 1479 1418 1432 1460 1334 1394 1429 1447 1327 1379 1444 1398 1373 1324 1321     1229
MP2=FULL 1926 1480 1480 1418 1431 1460 1333 1394 1429 1447 1327 1379 1444 1399 1374 1324 1321 1311 1231 1229
ROMP2 1912 1475 1475 1415 1429 1457 1331 1391 1426 1444 1325 1376 1441 1395   1320     1210 1231
MP3         1452   1507       1357 1406 1466 1421         1266 1264
MP3=FULL   1501 1501 1442 1452 1481 1364 1417 1452 1466 1357 1406 1466 1423   1353 1350     1263
MP4   1491     1442       1440   1335 1389 1456 1407   1334 1330     1242
MP4=FULL   1491     1442       1440   1335   1457 1408   1334 1330     1241
B2PLYP 1898 1486 1486 1429 1447 1465 1337 1406 1428 1461 1336 1378 1448 1404   1331 1325   1245 1249
B2PLYP=FULL 1899 1486 1486 1429 1447 1465 1337 1406 1428 1461 1336 1378 1448 1404   1331 1325   1245 1249
B2PLYP=FULLultrafine 1899 1486 1486 1429   1465 1337 1406 1428 1461 1336 1378       1331     1245 1249
Configuration interaction CID   1505 1505 1446 1456     1422     1366                  
CISD   1504 1504 1444 1456     1421     1365                 1259
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   1503 1503 1441 1454 1482 1359 1418 1452 1467 1356 1404 1467     1351 1349     1262
QCISD(T)         1451     1414     1347 1399 1465 1417   1344 1341     1258
QCISD(T)=FULL         1451   1353       1347   1465 1418 1391 1344 1342 1333   1257
QCISD(TQ)         1453   1357       1351   1467 1419   1347       1261
QCISD(TQ)=FULL         1453   1356       1350   1467 1420 1394 1347        
Coupled Cluster CCD   1505 1505 1445 1456 1484 1365 1420 1454 1469 1359 1407 1468 1423   1355 1353     1263
CCSD         1456         1469 1358 1406 1468 1423 1399 1353 1351     1264
CCSD=FULL         1455         1469 1357 1405 1468 1424 1399 1353 1352 1342   1263
CCSD(T)         1452 1481 1354 1415 1450 1464 1348 1400 1466 1417 1392 1345 1341     1258
CCSD(T)=FULL         1452           1347 1400 1466 1418 1392 1345 1342 1333   1257
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 1412 1422 1411 1419 1424 1424     1424
density functional B3LYP 1392 1406 1389 1401 1399 1399     1386
PBEPBE                 1382
wB97X-D 1389 1405 1385 1399 1399 1399      
Moller Plesset perturbation MP2 1365 1376 1359 1370 1374 1373     1376
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.