![]() |
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 | |
---|---|---|---|---|
boron monoxide anion | BO- | → | HBO | Boron hydride oxide |
Bonding changes |
---|
Bond type B#O lost 1 Bond type H-B gained 1 Bond type B=O gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 1497 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2137 | 1597 | 1597 | 1593 | 1615 | 1618 | 1533 | 1563 | 1569 | 1615 | 1540 | 1580 | 1553 | 1545 | 1530 | 1535 | 1537 | 1553 | 1535 | |
density functional | LSDA | 2127 | 1599 | 1599 | 1596 | 1601 | 1603 | 1495 | 1537 | 1543 | 1595 | 1562 | 1522 | 1493 | 1497 | 1522 | |||||
BLYP | 2141 | 1629 | 1629 | 1626 | 1634 | 1637 | 1521 | 1572 | 1578 | 1628 | 1592 | 1555 | 1555 | ||||||||
B1B95 | 2126 | 1614 | 1614 | 1613 | 1617 | 1625 | 1528 | 1573 | 1573 | 1619 | 1585 | 1549 | 1520 | 1549 | |||||||
B3LYP | 2134 | 1622 | 1622 | 1619 | 1629 | 1632 | 1528 | 1570 | 1576 | 1625 | 1539 | 1590 | 1556 | 1544 | 1524 | 1531 | 1532 | 1556 | |||
B3LYPultrafine | 1629 | 1531 | |||||||||||||||||||
B3PW91 | 2132 | 1615 | 1615 | 1614 | 1623 | 1626 | 1534 | 1569 | 1575 | 1621 | 1588 | 1557 | 1557 | ||||||||
mPW1PW91 | 2131 | 1611 | 1613 | 1612 | 1620 | 1622 | 1530 | 1566 | 1574 | 1620 | 1585 | 1555 | 1555 | ||||||||
M06-2X | 1605 | 1614 | |||||||||||||||||||
PBEPBE | 2138 | 1618 | 1618 | 1616 | 1623 | 1626 | 1519 | 1565 | 1571 | 1620 | 1585 | 1551 | 1551 | ||||||||
PBE1PBE | 1619 | ||||||||||||||||||||
HSEh1PBE | 1611 | 1620 | 1527 | 1552 | |||||||||||||||||
TPSSh | 1629 | 1539 | 1627 | 1564 | |||||||||||||||||
wB97X-D | 1611 | 1621 | 1529 | 1572 | 1539 | 1529 | 1554 | 1532 | |||||||||||||
B97D3 | 1628 | 1637 | 1536 | 1584 | 1539 | 1548 | 1565 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2204 | 1634 | 1634 | 1623 | 1623 | 1640 | 1535 | 1563 | 1583 | 1622 | 1546 | 1595 | 1556 | 1543 | 1522 | 1528 | 1530 | 1556 | ||
MP2=FULL | 2204 | 1634 | 1634 | 1623 | 1624 | 1641 | 1536 | 1564 | 1584 | 1625 | 1596 | 1561 | 1547 | 1534 | 1534 | ||||||
MP3 | 1614 | 1622 | |||||||||||||||||||
MP3=FULL | 1615 | 1536 | |||||||||||||||||||
MP4 | 1637 | 1622 | 1583 | 1555 | |||||||||||||||||
B2PLYP | 1627 | 1556 | |||||||||||||||||||
Configuration interaction | CID | 1626 | 1626 | 1614 | 1618 | 1562 | 1592 | 1559 | |||||||||||||
CISD | 1629 | 1629 | 1617 | 1620 | 1563 | 1593 | 1560 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1634 | 1634 | 1621 | 1620 | 1638 | 1537 | 1561 | 1582 | 1619 | 1593 | 1556 | |||||||||
QCISD(T) | 1619 | 1593 | 1554 | 1520 | 1527 | ||||||||||||||||
Coupled Cluster | CCD | 1630 | 1630 | 1615 | 1615 | 1634 | 1535 | 1558 | 1579 | 1616 | 1590 | 1554 | 1522 | 1530 | |||||||
CCSD(T) | 1581 | 1617 | 1592 | 1553 | 1541 | 1519 | 1526 | 1529 | |||||||||||||
CCSD(T)=FULL | 1619 | 1545 | 1533 | ||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1527 | 1548 | 1528 | 1544 | 1545 | 1545 | 1541 | ||
density functional | B3LYP | 1537 | 1551 | 1537 | 1547 | 1561 | 1562 | 1540 | ||
PBEPBE | 1535 | |||||||||
Moller Plesset perturbation | MP2 | 1540 | 1547 | 1538 | 1542 | 1562 | 1561 | 1542 |