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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 | |
---|---|---|---|---|
acetonitrile anion | CH3CN- | → | CH2CHNH | vinylazine |
Bonding changes |
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Bond type C-C lost 1 Bond type C#N lost 1 Bond type C=C gained 1 Bond type C-N gained 1 Bond type H-N gained 1 |
composite | G2 | 1470 |
---|---|---|
G3B3 | 1482 | |
G4 | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1883 | 1566 | 1566 | 1553 | 1541 | 1557 | 1551 | 1516 | 1528 | 1557 | 1506 | 1540 | 1518 | 1469 | 1452 | 1409 | |
ROHF | 1522 | 1522 | 1510 | 1513 | 1525 | 1490 | 1485 | 1497 | 1474 | 1509 | 1489 | 1418 | 1402 | |||||
density functional | LSDA | 1628 | ||||||||||||||||
BLYP | 1787 | 1520 | 1520 | 1498 | 1501 | 1510 | 1380 | 1443 | 1453 | 1509 | 1424 | 1481 | 1439 | |||||
B1B95 | 1790 | 1514 | 1514 | 1498 | 1499 | 1499 | 1503 | 1457 | 1468 | 1509 | 1442 | 1488 | 1457 | 1439 | 1428 | |||
B3LYP | 1796 | 1523 | 1523 | 1504 | 1505 | 1515 | 1509 | 1456 | 1467 | 1515 | 1440 | 1491 | 1454 | 1449 | 1437 | |||
B3LYPultrafine | 1523 | 1505 | 1515 | 1509 | 1456 | 1440 | 1491 | 1455 | 1449 | 1437 | ||||||||
B3PW91 | 1801 | 1521 | 1521 | 1504 | 1506 | 1516 | 1520 | 1464 | 1475 | 1517 | 1451 | 1496 | 1464 | |||||
mPW1PW91 | 1805 | 1523 | 1523 | 1507 | 1508 | 1518 | 1523 | 1467 | 1479 | 1519 | 1454 | 1498 | 1468 | 1458 | 1445 | |||
M06-2X | 1785 | 1500 | 1604 | 1485 | 1484 | 1493 | 1490 | 1444 | 1455 | 1492 | 1429 | 1475 | 1442 | 1436 | 1427 | |||
PBEPBE | 1795 | 1515 | 1515 | 1495 | 1498 | 1507 | 1381 | 1445 | 1456 | 1508 | 1429 | 1482 | 1444 | 1432 | 1421 | |||
PBEPBEultrafine | 1515 | 1498 | 1507 | 1381 | 1445 | 1430 | 1482 | 1444 | 1432 | 1421 | ||||||||
PBE1PBE | 1807 | 1520 | 1520 | 1503 | 1505 | 1505 | 1514 | 1463 | 1474 | 1516 | 1449 | 1494 | 1463 | 1450 | 1438 | |||
HSEh1PBE | 1807 | 1522 | 1522 | 1504 | 1506 | 1515 | 1513 | 1463 | 1474 | 1516 | 1449 | 1495 | 1463 | 1449 | 1437 | |||
TPSSh | 1521 | 1521 | 1505 | 1613 | 1516 | 1528 | 1467 | 1453 | 1600 | 1466 | 1461 | 1449 | ||||||
wB97X-D | 1626 | 1611 | 1537 | 1581 | 1452 | 1537 | 1468 | 1441 | ||||||||||
B97D3 | 1629 | 1616 | 1528 | 1580 | 1420 | 1455 | 1470 | 1460 | ||||||||||
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 | 1952 | 1423 | 1423 | 1461 | 1574 | 1483 | 1441 | 1415 | 1441 | 1470 | 1412 | 1461 | 1534 | 1366 | 1362 | ||
MP2=FULL | 1777 | 1426 | 1426 | 1461 | 1462 | 1484 | 1440 | 1418 | 1441 | 1470 | 1412 | 1462 | 1426 | 1366 | 1364 | |||
ROMP2 | ||||||||||||||||||
MP3 | 1492 | 1496 | 1451 | 1492 | 1458 | |||||||||||||
MP3=FULL | 1603 | 1495 | 1587 | 1581 | ||||||||||||||
MP4 | 1614 | 1477 | 1457 | 1428 | 1477 | 1437 | 1397 | 1389 | ||||||||||
MP4=FULL | 1614 | 1478 | 1457 | 1477 | 1442 | 1397 | 1390 | |||||||||||
B2PLYP | 1795 | 1510 | 1510 | 1488 | 1491 | 1504 | 1491 | 1445 | 1460 | 1500 | 1432 | 1481 | 1445 | 1427 | 1418 | |||
B2PLYP=FULL | 1795 | 1614 | 1510 | 1488 | 1597 | 1505 | 1491 | 1445 | 1460 | 1500 | 1432 | 1481 | 1446 | 1427 | 1418 | |||
Configuration interaction | CID | 1534 | 1534 | 1513 | 1507 | 1471 | ||||||||||||
CISD | 1537 | 1537 | 1516 | 1509 | 1473 | |||||||||||||
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 | 1502 | 1503 | 1509 | 1504 | 1524 | 1509 | 1461 | 1483 | 1512 | 1458 | 1500 | 1467 | 1438 | ||||
QCISD(T) | 1498 | 1450 | 1494 | 1457 | 1429 | 1424 | ||||||||||||
QCISD(T)=FULL | 1498 | 1614 | 1583 | 1429 | 1424 | |||||||||||||
Coupled Cluster | CCD | 1477 | 1477 | 1501 | 1495 | 1516 | 1495 | 1456 | 1478 | 1503 | 1452 | 1495 | 1461 | 1420 | ||||
CCSD | 1504 | 1459 | 1501 | 1468 | 1438 | 1391 | ||||||||||||
CCSD=FULL | 1505 | 1460 | 1502 | 1474 | 1437 | |||||||||||||
CCSD(T) | 1498 | 1450 | 1495 | 1457 | 1429 | 1421 | ||||||||||||
CCSD(T)=FULL | 1499 | 1451 | 1495 | 1429 | 1424 | |||||||||||||
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 | 1518 | 1513 | 1509 | 1500 | 1530 | 1529 | 1507 | ||
density functional | B3LYP | 1469 | 1473 | 1449 | 1448 | 1480 | 1479 | 1547 | ||
PBEPBE | 1534 | |||||||||
Moller Plesset perturbation | MP2 | 1426 | 1426 | 1403 | 1402 | 1430 | 1428 | 1406 |