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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 | |
---|---|---|---|---|
pyrrolide anion | C4H4N- | → | C4H5N | (Z)-2-Butenenitrile |
Bonding changes |
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Bond type H-C changed by +1 Bond type C-C changed by +1 Bond type C=C changed by -1 Bond type C-N lost 2 Bond type C#N gained 1 |
composite | G3B3 | |
---|---|---|
G4 | 1432 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1819 | 1597 | 1597 | 1562 | 1569 | 1572 | 1518 | 1555 | 1556 | 1580 | 1539 | 1553 | 1546 | 1516 | 1528 | 1528 | |
density functional | LSDA | 1653 | 1460 | 1460 | 1427 | 1413 | 1414 | 1353 | 1391 | 1391 | 1412 | 1388 | 1376 | 1343 | ||||
BLYP | 1746 | 1568 | 1568 | 1538 | 1530 | 1531 | 1461 | 1507 | 1507 | 1532 | 1502 | 1493 | ||||||
B1B95 | 1721 | 1540 | 1540 | 1512 | 1493 | 1519 | 1449 | 1484 | 1484 | 1501 | 1477 | 1463 | 1432 | 1444 | ||||
B3LYP | 1741 | 1560 | 1560 | 1528 | 1521 | 1523 | 1460 | 1501 | 1501 | 1525 | 1481 | 1496 | 1488 | 1451 | 1467 | |||
B3LYPultrafine | 1521 | 1467 | ||||||||||||||||
B3PW91 | 1727 | 1535 | 1535 | 1507 | 1498 | 1499 | 1446 | 1479 | 1479 | 1501 | 1476 | 1469 | ||||||
mPW1PW91 | 1723 | 1525 | 1529 | 1502 | 1489 | 1490 | 1436 | 1471 | 1475 | 1497 | 1467 | 1465 | 1434 | |||||
M06-2X | 1527 | 1490 | ||||||||||||||||
PBEPBE | 1719 | 1526 | 1526 | 1500 | 1489 | 1490 | 1428 | 1468 | 1467 | 1490 | 1464 | 1454 | 1419 | |||||
PBEPBEultrafine | 1489 | |||||||||||||||||
PBE1PBE | 1485 | |||||||||||||||||
HSEh1PBE | 1526 | 1489 | 1254 | 1459 | ||||||||||||||
TPSSh | 1508 | 1454 | 1511 | 1478 | ||||||||||||||
wB97X-D | 1545 | 1507 | 1454 | 1489 | 1474 | 1454 | 1480 | 1463 | ||||||||||
B97D3 | 1567 | 1531 | 1471 | 1510 | 1476 | 1492 | 1500 | 1478 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1924 | 1614 | 1614 | 1575 | 1511 | 1526 | 1482 | 1493 | 1501 | 1299 | 1494 | 1461 | 1433 | ||||
MP2=FULL | 1510 | 1526 | 1455 | 1481 | 1492 | 1462 | ||||||||||||
MP3 | 1527 | |||||||||||||||||
MP3=FULL | 1526 | 1480 | ||||||||||||||||
B2PLYP | 1522 | 1484 | ||||||||||||||||
Configuration interaction | CID | 1537 | ||||||||||||||||
CISD | 1538 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1628 | ||||||||||||||||
Coupled Cluster | CCD | 1540 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1510 | 1520 | 1512 | 1531 | 1518 | 1518 | 1538 | ||
density functional | B3LYP | 1476 | 1475 | 1471 | 1478 | 1481 | 1481 | 1478 | ||
PBEPBE | 1444 | |||||||||
Moller Plesset perturbation | MP2 | 1526 | 1468 | 1347 | 1286 | 1533 | 1533 | 1449 |