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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 | |
---|---|---|---|---|
nitric oxide anion | NO- | → | HNO | Nitrosyl hydride |
Bonding changes |
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Bond type H-N gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 1485 |
G3 | 1477 | |
G3B3 | 1485 | |
G3MP2 | 1482 | |
G4 | 1581 | |
CBS-Q | 1472 |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2090 | 1678 | 1678 | 1605 | 1675 | 1683 | 1609 | 1668 | 1676 | 1693 | 1430 | 1635 | 1696 | 1664 | 1647 | 1612 | 1620 | 1621 | 1664 | 1421 | 1619 |
ROHF | 1493 | 1493 | 1428 | 1504 | 1512 | 1446 | 1500 | 1508 | 1471 | 1473 | 1524 | 1502 | 1489 | 1460 | 1471 | 1473 | 1473 | |||||
density functional | LSDA | 2135 | 1733 | 1733 | 1643 | 1691 | 1697 | 1571 | 1665 | 1672 | 1705 | 1711 | 1651 | 1570 | 1651 | |||||||
BLYP | 2141 | 1751 | 1751 | 1662 | 1709 | 1715 | 1581 | 1684 | 1690 | 1722 | 1476 | 1500 | 1727 | 1667 | 1465 | 1471 | 1667 | 1452 | 1455 | |||
B1B95 | 2112 | 1716 | 1716 | 1637 | 1693 | 1693 | 1592 | 1532 | 1682 | 1707 | 1488 | 1503 | 1712 | 1664 | 1591 | 1595 | 1664 | 1475 | 1481 | |||
B3LYP | 2121 | 1732 | 1732 | 1648 | 1700 | 1707 | 1591 | 1679 | 1686 | 1714 | 1477 | 1631 | 1718 | 1666 | 1643 | 1589 | 1594 | 1593 | 1666 | 1464 | 1471 | |
B3LYPultrafine | 1580 | 1700 | 1561 | 1466 | 1537 | 1570 | 1477 | 1494 | 1572 | 1528 | 1467 | 1594 | 1464 | 1471 | ||||||||
B3PW91 | 2124 | 1570 | 1728 | 1650 | 1703 | 1710 | 1606 | 1685 | 1692 | 1718 | 1485 | 1501 | 1722 | 1675 | 1477 | 1484 | 1675 | 1473 | 1479 | |||
mPW1PW91 | 2121 | 1725 | 1725 | 1648 | 1702 | 1709 | 1607 | 1685 | 1693 | 1717 | 1482 | 1498 | 1721 | 1676 | 1473 | 1481 | 1674 | 1471 | 1478 | |||
M06-2X | 1946 | 1561 | 1708 | 1488 | 1686 | 1553 | 1475 | 1530 | 1537 | 1564 | 1492 | 1566 | 1520 | 1478 | 1478 | 1478 | 1478 | |||||
PBEPBE | 2149 | 1747 | 1747 | 1663 | 1567 | 1719 | 1471 | 1690 | 1556 | 1726 | 1481 | 1505 | 1731 | 1538 | 1589 | 1591 | 1676 | 1456 | 1458 | |||
PBEPBEultrafine | 1595 | 1567 | 1573 | 1471 | 1549 | 1581 | 1481 | 1505 | 1585 | 1538 | 1471 | 1477 | 1456 | 1458 | ||||||||
PBE1PBE | 1944 | 1563 | 1563 | 1490 | 1702 | 1546 | 1469 | 1532 | 1540 | 1562 | 1480 | 1496 | 1564 | 1526 | 1471 | 1478 | 1468 | 1474 | ||||
HSEh1PBE | 1944 | 1726 | 1565 | 1490 | 1701 | 1552 | 1603 | 1532 | 1539 | 1562 | 1479 | 1495 | 1564 | 1674 | 1470 | 1477 | 1467 | 1473 | ||||
TPSSh | 1959 | 1575 | 1575 | 1502 | 1705 | 1561 | 1606 | 1540 | 1546 | 1720 | 1487 | 1504 | 1573 | 1677 | 1515 | 1477 | 1484 | 1485 | 1472 | 1476 | ||
wB97X-D | 1947 | 1571 | 1723 | 1497 | 1698 | 1558 | 1602 | 1539 | 1546 | 1569 | 1489 | 1641 | 1610 | 1674 | 1517 | 1480 | 1609 | 1492 | 1479 | 1488 | ||
B97D3 | 1967 | 1748 | 1590 | 1518 | 1719 | 1576 | 1606 | 1553 | 1706 | 1585 | 1616 | 1652 | 1588 | 1687 | 1525 | 1485 | 1606 | 1492 | 1472 | |||
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2205 | 1755 | 1755 | 1657 | 1697 | 1720 | 1615 | 1691 | 1715 | 1715 | 1509 | 1660 | 1738 | 1682 | 1653 | 1606 | 1609 | 1513 | 1682 | 1499 | 1511 |
MP2=FULL | 2205 | 1756 | 1756 | 1657 | 1697 | 1721 | 1616 | 1691 | 1716 | 1717 | 1510 | 1540 | 1738 | 1687 | 1654 | 1607 | 1615 | 1515 | 1687 | 1500 | 1517 | |
ROMP2 | 2060 | 1623 | 1623 | 1524 | 1555 | 1578 | 1493 | 1552 | 1577 | 1578 | 1496 | 1529 | 1595 | 1551 | 1487 | |||||||
MP3 | 1698 | 1712 | ||||||||||||||||||||
MP3=FULL | 1698 | 1627 | ||||||||||||||||||||
MP4 | 1695 | 1569 | ||||||||||||||||||||
B2PLYP | 1980 | 1587 | 1587 | 1503 | 1695 | 1565 | 1474 | 1542 | 1555 | 1571 | 1484 | 1505 | 1579 | 1669 | 1473 | 1482 | 1473 | 1481 | ||||
B2PLYP=FULL | 1980 | 1587 | 1587 | 1503 | 1553 | 1565 | 1475 | 1542 | 1555 | 1572 | 1484 | 1505 | 1579 | 1537 | 1474 | 1484 | 1473 | 1483 | ||||
B2PLYP=FULLultrafine | 1980 | 1587 | 1587 | 1503 | 1565 | 1475 | 1542 | 1555 | 1572 | 1484 | 1505 | 1474 | 1473 | 1483 | ||||||||
Configuration interaction | CID | 1744 | 1744 | 1651 | 1695 | 1690 | 1497 | 1585 | 1543 | 1488 | 1498 | |||||||||||
CISD | 1738 | 1738 | 1647 | 1693 | 1689 | 1493 | 1583 | 1540 | 1484 | 1494 | ||||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1743 | 1743 | 1649 | 1694 | 1717 | 1615 | 1689 | 1714 | 1711 | 1498 | 1531 | 1736 | 1681 | 1487 | 1498 | 1681 | 1497 | ||||
QCISD(T) | 1695 | 1566 | 1504 | 1541 | 1738 | 1681 | 1603 | 1607 | 1494 | 1503 | ||||||||||||
QCISD(T)=FULL | 1568 | 1502 | 1505 | 1612 | 1567 | 1538 | 1495 | 1510 | 1507 | 1495 | 1510 | |||||||||||
Coupled Cluster | CCD | 1755 | 1755 | 1658 | 1698 | 1721 | 1625 | 1694 | 1718 | 1714 | 1510 | 1539 | 1740 | 1685 | 1617 | 1621 | 1501 | 1511 | ||||
CCSD | 1696 | 1582 | 1497 | 1558 | 1582 | 1580 | 1501 | 1533 | 1602 | 1554 | 1531 | 1491 | 1501 | 1503 | 1491 | 1501 | ||||||
CCSD=FULL | 1559 | 1582 | 1534 | 1602 | 1559 | 1532 | 1492 | 1508 | 1491 | 1508 | ||||||||||||
CCSD(T) | 1694 | 1592 | 1503 | 1567 | 1593 | 1589 | 1506 | 1542 | 1738 | 1681 | 1651 | 1604 | 1608 | 1507 | 1681 | 1495 | 1505 | |||||
CCSD(T)=FULL | 1695 | 1507 | 1542 | 1613 | 1568 | 1653 | 1497 | 1512 | 1509 | 1568 | 1496 | 1512 | ||||||||||
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-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1566 | 1637 | 1565 | 1636 | 1580 | 1580 | 1644 | ||
ROHF | 1485 | |||||||||
density functional | BLYP | 1508 | ||||||||
B1B95 | 1512 | |||||||||
B3LYP | 1594 | 1649 | 1589 | 1643 | 1612 | 1613 | 1639 | |||
B3LYPultrafine | 1503 | |||||||||
B3PW91 | 1509 | |||||||||
mPW1PW91 | 1506 | |||||||||
M06-2X | 1502 | |||||||||
PBEPBE | 1647 | |||||||||
PBEPBEultrafine | 1512 | |||||||||
PBE1PBE | 1504 | |||||||||
HSEh1PBE | 1502 | |||||||||
TPSSh | 1511 | |||||||||
wB97X-D | 1460 | 1517 | 1454 | 1511 | 1473 | 1473 | 1512 | |||
B97D3 | 1521 | |||||||||
Moller Plesset perturbation | MP2 | 1612 | 1655 | 1607 | 1648 | 1622 | 1622 | 1655 | ||
MP2=FULL | 1541 | |||||||||
ROMP2 | 1527 | |||||||||
B2PLYP | 1511 | |||||||||
B2PLYP=FULL | 1511 | |||||||||
B2PLYP=FULLultrafine | 1511 | |||||||||
Configuration interaction | CID | 1522 | ||||||||
CISD | 1518 | |||||||||
Quadratic configuration interaction | QCISD | 1529 | ||||||||
QCISD(T) | 1538 | |||||||||
QCISD(T)=FULL | 1539 | |||||||||
Coupled Cluster | CCD | 1537 | ||||||||
CCSD | 1531 | |||||||||
CCSD=FULL | 1532 | |||||||||
CCSD(T) | 1539 | |||||||||
CCSD(T)=FULL | 1540 |