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 | |
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Phosphino anion | PH2- | → | PH3 | Phosphine |
Bonding changes |
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Bond type H-P changed by +1 |
composite | G4 | 1504 |
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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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2157 | 1526 | 1587 | 1511 | 1571 | 1576 | 1537 | 1537 | 1543 | 1582 | 1563 | 1589 | 1571 | 1557 | 1532 | 1540 | 1543 | 1540 | |
density functional | LSDA | 2145 | 1527 | 1563 | 1509 | 1543 | 1545 | 1492 | 1495 | 1497 | 1547 | 1558 | 1526 | 1486 | 1491 | |||||
BLYP | 2164 | 1563 | 1599 | 1543 | 1577 | 1581 | 1520 | 1526 | 1530 | 1583 | 1592 | 1562 | ||||||||
B1B95 | 2152 | 1591 | 1533 | 1573 | 1564 | 1530 | 1533 | 1536 | 1579 | 1586 | 1564 | 1524 | 1530 | |||||||
B3LYP | 2156 | 1554 | 1595 | 1536 | 1576 | 1579 | 1527 | 1530 | 1534 | 1582 | 1556 | 1590 | 1564 | 1548 | 1520 | 1527 | 1529 | |||
B3LYPultrafine | 1576 | 1527 | ||||||||||||||||||
B3PW91 | 2154 | 1546 | 1587 | 1533 | 1572 | 1575 | 1532 | 1534 | 1537 | 1578 | 1586 | 1563 | ||||||||
mPW1PW91 | 2152 | 1543 | 1586 | 1530 | 1571 | 1574 | 1531 | 1534 | 1537 | 1577 | 1585 | 1563 | ||||||||
M06-2X | 1584 | 1561 | ||||||||||||||||||
PBEPBE | 2162 | 1550 | 1585 | 1533 | 1567 | 1569 | 1517 | 1523 | 1526 | 1572 | 1582 | 1555 | ||||||||
PBE1PBE | 1566 | |||||||||||||||||||
HSEh1PBE | 1541 | 1567 | 1525 | 1558 | ||||||||||||||||
TPSSh | 1577 | 1537 | 1584 | 1570 | ||||||||||||||||
wB97X-D | 1588 | 1572 | 1531 | 1537 | 1557 | 1572 | 1564 | 1533 | ||||||||||||
B97D3 | 1568 | 1588 | 1536 | 1545 | 1541 | 1567 | 1575 | 1536 | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1562 | ||||||||||||||||||
MP3 | 1579 | 1565 | ||||||||||||||||||
MP3=FULL | 1579 | 1553 | ||||||||||||||||||
MP4 | 1562 | 1581 | 1568 | 1568 | ||||||||||||||||
Configuration interaction | CID | 1561 | 1604 | 1540 | 1582 | 1544 | ||||||||||||||
CISD | 1604 | 1540 | 1582 | 1545 | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1564 | 5645 | 1542 | 1583 | 1603 | 1555 | 1545 | 1570 | 1582 | 1608 | 1572 | ||||||||
QCISD(T) | 1583 | 1609 | 1570 | 1524 | 1527 | |||||||||||||||
Coupled Cluster | CCD | 1564 | 1605 | 1542 | 1582 | 1603 | 1555 | 1544 | 1570 | 1582 | 1608 | 1572 | 1527 | 1532 | ||||||
CCSD | 1583 | |||||||||||||||||||
CCSD(T) | 1609 | 1570 | 1524 | 1527 | ||||||||||||||||
CCSD(T)=FULL | 1584 | |||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1502 | 1561 | 1500 | 1551 | 1538 | 1537 | 1569 | ||
density functional | B3LYP | 1517 | 1557 | 1514 | 1551 | 1558 | 1561 | 1561 | ||
PBEPBE | 1553 |