Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
chlorine monoxide anion | ClO- | → | HOCl | hypochlorous acid |
Bonding changes |
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Bond type H-O gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 1457 |
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 | 1856 | 1490 | 1524 | 1439 | 1524 | 1541 | 1492 | 1506 | 1525 | 1549 | 1508 | 1541 | 1531 | 1489 | 1500 | 1501 | |
density functional | LSDA | 1993 | 1257 | 1596 | 1508 | 1544 | 1557 | 1460 | 1507 | 1525 | 1551 | 1563 | 1508 | 1454 | ||||
BLYP | 1985 | 1599 | 1607 | 1522 | 1560 | 1573 | 1469 | 1522 | 1539 | 1570 | 1577 | 1527 | ||||||
B1B95 | 1956 | 1583 | 1498 | 1547 | 1547 | 1481 | 1518 | 1536 | 1560 | 1564 | 1527 | 1475 | 1481 | |||||
B3LYP | 1954 | 1577 | 1589 | 1505 | 1551 | 1565 | 1477 | 1519 | 1537 | 1564 | 1503 | 1569 | 1528 | 1472 | 1478 | |||
B3LYPultrafine | 1551 | 1478 | ||||||||||||||||
B3PW91 | 1954 | 1577 | 1588 | 1507 | 1553 | 1567 | 1489 | 1524 | 1543 | 1565 | 1570 | 1533 | ||||||
mPW1PW91 | 1948 | 1573 | 1585 | 1504 | 1552 | 1566 | 1489 | 1524 | 1543 | 1565 | 1569 | 1533 | ||||||
M06-2X | 1577 | 1541 | 1481 | |||||||||||||||
PBEPBE | 1990 | 1599 | 1606 | 1521 | 1559 | 1573 | 1476 | 1526 | 1544 | 1568 | 1576 | 1530 | ||||||
PBE1PBE | 1550 | |||||||||||||||||
HSEh1PBE | 1572 | 1550 | 1485 | 1530 | ||||||||||||||
TPSSh | 1553 | 1485 | 1564 | 1531 | ||||||||||||||
wB97X-D | 1585 | 1553 | 1489 | 1543 | 1512 | 1537 | 1534 | 1491 | ||||||||||
B97D3 | 1602 | 1569 | 1492 | 1555 | 1491 | 1521 | 1543 | 1491 | 1491 | |||||||||
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 | 1958 | 1590 | 1593 | 1518 | 1553 | 1582 | 1498 | 1536 | 1575 | 1561 | 1532 | 1592 | 1542 | 1480 | 1482 | ||
MP2=FULL | 1958 | 1590 | 1593 | 1518 | 1553 | 1582 | 1498 | 1537 | 1576 | 1562 | 1592 | 1545 | ||||||
MP3 | 1552 | 1601 | ||||||||||||||||
MP3=FULL | 1553 | 1510 | ||||||||||||||||
MP4 | 1584 | 1553 | 1576 | 1547 | ||||||||||||||
B2PLYP | 1549 | 1531 | ||||||||||||||||
Configuration interaction | CID | 1573 | 1582 | 1504 | 1551 | 1535 | ||||||||||||
CISD | 1571 | 1581 | 1498 | 1549 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1579 | 1591 | 1503 | 1553 | 1581 | 1502 | 1535 | 1573 | 1565 | 1590 | 1548 | ||||||
QCISD(T) | 1552 | 1593 | 1548 | 1483 | 1488 | |||||||||||||
Coupled Cluster | CCD | 1584 | 1592 | 1512 | 1556 | 1584 | 1510 | 1540 | 1577 | 1567 | 1593 | 1550 | 1494 | 1500 | ||||
CCSD | 1553 | |||||||||||||||||
CCSD(T) | 1593 | 1548 | 1483 | 1489 | ||||||||||||||
CCSD(T)=FULL | 1553 | |||||||||||||||||
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 | 1414 | 1495 | 1418 | 1494 | 1426 | 1434 | 1520 | ||
density functional | B3LYP | 1465 | 1510 | 1464 | 1506 | 1486 | 1491 | 1509 | ||
PBEPBE | 1510 | |||||||||
Moller Plesset perturbation | MP2 | 1484 | 1510 | 1482 | 1504 | 1504 | 1507 | 1520 |