Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Potassium atom anion | K- | → | KH | Potassium hydride |
Bonding changes |
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Bond type H-K gained 1 |
composite | G3B3 | 1425 |
---|---|---|
G4 | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1805 | 1367 | 1378 | 1378 | 1391 | 1392 | 1380 | 1405 | 1406 | 1394 | 1383 | ||
density functional | LSDA | 1727 | 1371 | 1381 | 1379 | 1394 | 1395 | 1391 | 1410 | 1410 | 1399 | |||
BLYP | 1799 | 1412 | 1420 | 1421 | 1434 | 1434 | 1426 | 1448 | 1448 | 1437 | ||||
B1B95 | 1808 | 1418 | 1415 | 1429 | 1429 | 1423 | 1443 | 1443 | 1434 | |||||
B3LYP | 1795 | 1411 | 1420 | 1420 | 1434 | 1434 | 1427 | 1448 | 1448 | 1437 | 1427 | |||
B3LYPultrafine | 1434 | |||||||||||||
B3PW91 | 1795 | 1408 | 1418 | 1417 | 1432 | 1432 | 1428 | 1446 | 1447 | 1437 | ||||
mPW1PW91 | 1795 | 1402 | 1413 | 1412 | 1427 | 1427 | 1423 | 1441 | 1442 | 1432 | ||||
M06-2X | 1411 | |||||||||||||
PBEPBE | 1791 | 1393 | 1402 | 1403 | 1417 | 1417 | 1412 | 1430 | 1431 | 1421 | ||||
PBE1PBE | 1416 | |||||||||||||
TPSSh | 1437 | 1433 | 1442 | |||||||||||
wB97X-D | 1434 | 1443 | 1438 | 1460 | 1436 | 1438 | ||||||||
B97D3 | 1426 | 1445 | 1438 | 1461 | 1454 | |||||||||
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 | ||
Moller Plesset perturbation | MP2 | 1817 | 1372 | 1381 | 1381 | 1383 | 1398 | 1390 | 1394 | 1416 | 1398 | 1408 | ||
MP2=FULL | 1814 | 1371 | 1378 | 1381 | 1383 | 1398 | 1390 | 1394 | 1416 | 1398 | ||||
MP3 | 1378 | 1392 | ||||||||||||
MP3=FULL | 1378 | 1386 | ||||||||||||
MP4 | 1365 | 1377 | 1412 | |||||||||||
Configuration interaction | CID | 1362 | 1373 | 1370 | 1379 | 1409 | ||||||||
CISD | 1368 | 1378 | 1376 | 1384 | 1410 | |||||||||
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 | ||
Quadratic configuration interaction | QCISD | 1368 | 1378 | 1376 | 1381 | 1392 | 1386 | 1395 | 1414 | 1396 | ||||
QCISD(T) | 1381 | |||||||||||||
Coupled Cluster | CCD | 1362 | 1373 | 1370 | 1375 | 1388 | 1383 | 1391 | 1413 | 1393 | ||||
CCSD | 1381 | |||||||||||||
CCSD(T) | 1381 | |||||||||||||
CCSD(T)=FULL | 1381 | |||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1395 | 1402 | 1411 | 1371 | 1404 | ||||
density functional | B3LYP | 1452 | 1456 | 1433 | 1419 | 1445 | ||||
PBEPBE | 1428 | |||||||||
Moller Plesset perturbation | MP2 | 1400 | 1407 | 1412 | 1283 | 1438 |