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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 | Cyclopropanecarbonitrile |
Bonding changes |
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Bond type H-C changed by +1 Bond type C-C changed by +3 Bond type C=C lost 2 Bond type C-N lost 2 Bond type C#N gained 1 |
composite | G3B3 | |
---|---|---|
G4 | 1389 |
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 | 1815 | 1533 | 1533 | 1498 | 1526 | 1529 | 1474 | 1508 | 1509 | 1536 | 1491 | 1506 | 1498 | 1469 | 1480 | 1480 | |
density functional | LSDA | 1649 | 1418 | 1418 | 1386 | 1391 | 1391 | 1330 | 1366 | 1365 | 1390 | 1363 | 1351 | 1322 | ||||
BLYP | 1711 | 1497 | 1497 | 1467 | 1474 | 1476 | 1405 | 1448 | 1448 | 1476 | 1445 | 1435 | ||||||
B1B95 | 1713 | 1493 | 1493 | 1467 | 1467 | 1493 | 1422 | 1454 | 1454 | 1475 | 1448 | 1435 | 1406 | |||||
B3LYP | 1717 | 1496 | 1496 | 1464 | 1475 | 1476 | 1413 | 1451 | 1451 | 1477 | 1430 | 1448 | 1438 | 1405 | 1417 | |||
B3LYPultrafine | 1475 | 1438 | 1417 | |||||||||||||||
B3PW91 | 1713 | 1485 | 1485 | 1457 | 1466 | 1467 | 1414 | 1444 | 1444 | 1468 | 1442 | 1434 | ||||||
mPW1PW91 | 1713 | 1478 | 1482 | 1455 | 1460 | 1462 | 1408 | 1439 | 1443 | 1467 | 1436 | 1433 | 1405 | |||||
M06-2X | 1483 | 1466 | ||||||||||||||||
PBEPBE | 1699 | 1474 | 1474 | 1448 | 1454 | 1455 | 1393 | 1429 | 1430 | 1455 | 1427 | 1416 | 1385 | |||||
PBEPBEultrafine | 1454 | |||||||||||||||||
PBE1PBE | 1459 | |||||||||||||||||
HSEh1PBE | 1479 | 1461 | 1226 | 1428 | ||||||||||||||
TPSSh | 1476 | 1422 | 1479 | 1443 | ||||||||||||||
wB97X-D | 1497 | 1476 | 1422 | 1454 | 1438 | 1422 | 1445 | 1428 | ||||||||||
B97D3 | 1500 | 1483 | 1422 | 1459 | 1426 | 1439 | 1448 | 1427 | ||||||||||
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 | 1887 | 1547 | 1547 | 1511 | 1479 | 1495 | 1450 | 1462 | 1472 | 1265 | 1459 | 1429 | |||||
MP2=FULL | 1480 | 1496 | 1424 | 1450 | 1462 | |||||||||||||
MP3 | 1491 | |||||||||||||||||
MP3=FULL | 1492 | 1445 | ||||||||||||||||
B2PLYP | 1480 | 1438 | ||||||||||||||||
Configuration interaction | CID | 1504 | ||||||||||||||||
CISD | 1505 | |||||||||||||||||
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 | 1556 | 1521 | 1456 | 1494 | |||||||||||||
Coupled Cluster | CCD | 1504 | ||||||||||||||||
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 | 1456 | 1487 | 1452 | 1487 | 1454 | 1454 | 1490 | ||
density functional | B3LYP | 1424 | 1438 | 1412 | 1430 | 1420 | 1420 | 1428 | ||
PBEPBE | 1407 | |||||||||
Moller Plesset perturbation | MP2 | 1473 | 1447 | 1291 | 1257 | 1470 | 1470 | 1418 |