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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: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHO+ | 75070 | acetaldehyde cation | ![]() |
|
b | CH3CO+ | 3170692 | acetyl cation | ![]() |
|
c | CH2COH+ | 41084893 | ketene, protonated | ![]() |
composite | G2 | NC NC |
---|---|---|
G3 | 0.0 a 1337.3 b 1507.4 c |
|
G3B3 | 0.0 a 1513.2 c |
|
CBS-Q | 0.0 a 1333.5 b 1504.5 c |
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 | 0.0 a 1464.9 b 1663.9 c |
0.0 a 1382.5 b 1535.0 c |
0.0 a 1382.5 b 1535.0 c |
0.0 a 1416.3 b 1562.5 c |
0.0 a 1377.9 b 1567.3 c |
0.0 a 1382.6 b 1557.6 c |
0.0 a 1382.9 b 1556.5 c |
0.0 a 1370.4 b 1568.5 c |
0.0 a 1374.6 b 1556.4 c |
0.0 a 1371.5 b 1551.0 c |
0.0 a 1552.2 c |
0.0 a 1377.1 b 1557.2 c |
0.0 a 1373.4 b 1557.9 c |
0.0 a 1375.3 b 1552.8 c |
0.0 a 1374.0 b 1552.3 c |
0.0 a 1377.6 b 1556.9 c |
0.0 a 1375.2 b 1552.5 c |
0.0 a 1374.2 b 1552.3 c |
0.0 a 1375.2 b |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
BLYP | 0.0 a 1421.3 b 1600.2 c |
0.0 a 1365.2 b 1527.5 c |
0.0 a 1365.2 b 1527.5 c |
0.0 a 1393.2 b 1549.0 c |
0.0 a 1379.8 b 1549.9 c |
0.0 a 1383.6 b 1542.2 c |
0.0 a 1384.7 b 1540.0 c |
0.0 a 1372.1 b 1545.5 c |
0.0 a 1376.0 b 1535.2 c |
0.0 a 1376.3 b 1533.0 c |
0.0 a 1531.4 c |
0.0 a 1536.0 c |
0.0 a 1374.2 b 1535.3 c |
0.0 a 1377.0 b 1532.0 c |
0.0 a 1533.1 c |
0.0 a 1531.6 c |
||||
B1B95 | 0.0 a 1420.8 b 1607.1 c |
0.0 a 1356.7 b 1524.4 c |
0.0 a 1356.7 b 1524.4 c |
0.0 a 1382.8 b 1546.9 c |
0.0 a 1365.8 b 1547.3 c |
0.0 a 1353.6 b 1547.3 c |
0.0 a 1370.0 b 1537.0 c |
0.0 a 1358.5 b 1546.8 c |
0.0 a 1362.1 b 1534.9 c |
0.0 a 1362.1 b 1530.5 c |
0.0 a 1530.1 c |
0.0 a 1535.1 c |
0.0 a 1361.6 b 1536.1 c |
0.0 a 1362.8 b 1530.7 c |
0.0 a 1365.6 b 1533.4 c |
0.0 a 1362.8 b 1530.2 c |
||||
B3LYP | 0.0 a 1447.7 b 1627.9 c |
0.0 a 1384.9 b 1543.7 c |
0.0 a 1384.9 b 1543.7 c |
0.0 a 1413.8 b 1566.1 c |
0.0 a 1567.9 c |
0.0 a 1400.0 b 1559.5 c |
0.0 a 1400.7 b 1557.5 c |
0.0 a 1388.0 b 1564.5 c |
0.0 a 1391.8 b 1553.3 c |
0.0 a 1391.9 b 1550.8 c |
0.0 a 1549.3 c |
0.0 a 1393.4 b 1554.0 c |
0.0 a 1390.9 b 1554.8 c |
0.0 a 1392.5 b 1549.8 c |
0.0 a 1392.4 b 1549.8 c |
0.0 a 1395.7 b 1552.1 c |
0.0 a 1392.6 b 1549.4 c |
0.0 a 1392.7 b 1549.8 c |
||
B3LYPultrafine | 0.0 a 1543.7 c |
0.0 a 1396.2 b 1567.9 c |
0.0 a 1559.5 c |
0.0 a 1557.5 c |
0.0 a 1564.5 c |
0.0 a 1550.8 c |
0.0 a 1549.3 c |
0.0 a 1554.0 c |
0.0 a 1554.8 c |
0.0 a 1549.8 c |
0.0 a 1552.0 c |
0.0 a 1392.6 b 1549.4 c |
||||||||
B3PW91 | 0.0 a 1449.2 b 1632.6 c |
0.0 a 1388.4 b 1546.6 c |
0.0 a 1388.4 b 1546.6 c |
0.0 a 1415.8 b 1569.5 c |
0.0 a 1397.4 b 1570.1 c |
0.0 a 1401.0 b 1561.1 c |
0.0 a 1401.6 b 1559.9 c |
0.0 a 1390.1 b 1569.0 c |
0.0 a 1393.9 b 1557.3 c |
0.0 a 1393.8 b 1553.9 c |
0.0 a 1553.1 c |
0.0 a 1557.7 c |
0.0 a 1393.7 b 1559.7 c |
0.0 a 1394.5 b 1553.4 c |
0.0 a 1557.0 c |
0.0 a 1553.0 c |
||||
mPW1PW91 | 0.0 a 1451.0 b 1634.9 c |
0.0 a 1388.5 b 1546.5 c |
0.0 a 1388.5 b 1546.5 c |
0.0 a 1416.3 b 1570.0 c |
0.0 a 1396.6 b 1570.5 c |
0.0 a 1400.3 b 1561.2 c |
0.0 a 1400.8 b 1559.9 c |
0.0 a 1389.3 b 1569.5 c |
0.0 a 1393.1 b 1557.5 c |
0.0 a 1393.0 b 1554.2 c |
0.0 a 1553.4 c |
0.0 a 1557.8 c |
0.0 a 1392.9 b 1560.1 c |
0.0 a 1393.8 b 1553.6 c |
0.0 a 1557.5 c |
0.0 a 1553.0 c |
||||
M06-2X | 0.0 a 1604.7 c |
0.0 a 1363.2 b |
0.0 a 1511.7 b 1538.2 c |
0.0 a 1529.1 c |
0.0 a 1528.1 c |
0.0 a 1539.5 c |
0.0 a 1527.3 c |
0.0 a 1519.2 c |
0.0 a 1526.5 c |
0.0 a 1525.6 c |
0.0 a 1521.0 c |
0.0 a 1520.7 c |
||||||||
PBEPBE | 0.0 a 1422.8 b 1605.0 c |
0.0 a 1370.0 b 1532.6 c |
0.0 a 1370.0 b 1532.6 c |
0.0 a 1396.4 b 1554.4 c |
0.0 a 1382.5 b 1553.9 c |
0.0 a 1386.2 b 1545.4 c |
0.0 a 1387.2 b 1543.9 c |
0.0 a 1375.8 b 1551.6 c |
0.0 a 1379.7 b 1540.4 c |
0.0 a 1379.9 b 1537.8 c |
0.0 a 1536.3 c |
0.0 a 1540.9 c |
0.0 a 1378.6 b 1541.7 c |
0.0 a 1380.8 b 1536.4 c |
0.0 a 1539.5 c |
0.0 a 1536.0 c |
||||
PBEPBEultrafine | 0.0 a 1532.5 c |
0.0 a 1553.9 c |
0.0 a 1545.4 c |
0.0 a 1543.9 c |
0.0 a 1551.6 c |
0.0 a 1537.8 c |
0.0 a 1536.3 c |
0.0 a 1540.9 c |
0.0 a 1541.7 c |
0.0 a 1536.4 c |
0.0 a 1539.5 c |
0.0 a 1536.0 c |
||||||||
PBE1PBE | 0.0 a 1627.0 c |
0.0 a 1540.0 c |
0.0 a 1540.0 c |
0.0 a 1563.1 c |
0.0 a 1539.5 b 1563.4 c |
0.0 a 1563.4 c |
0.0 a 1552.9 c |
0.0 a 1562.6 c |
0.0 a 1550.5 c |
0.0 a 1547.2 c |
0.0 a 1546.3 c |
0.0 a 1550.8 c |
0.0 a 1552.8 c |
0.0 a 1546.3 c |
0.0 a 1550.3 c |
0.0 a 1545.8 c |
||||
HSEh1PBE | 0.0 a 1627.1 c |
0.0 a 1554.2 b 1539.2 c |
0.0 a 1539.2 c |
0.0 a 1562.4 c |
0.0 a 1539.3 b 1562.8 c |
0.0 a 1553.7 c |
0.0 a 1543.8 b 1552.4 c |
0.0 a 1561.8 c |
0.0 a 1549.8 c |
0.0 a 1546.6 c |
0.0 a 1545.6 c |
0.0 a 1550.2 c |
0.0 a 1552.1 c |
0.0 a 1540.0 b 1545.9 c |
0.0 a 1549.6 c |
0.0 a 1545.4 c |
||||
TPSSh | 0.0 a 1636.9 c |
0.0 a 1554.9 c |
0.0 a 1554.9 c |
0.0 a 1577.1 c |
0.0 a 1545.4 b 1579.3 c |
0.0 a 1570.7 c |
0.0 a 1549.7 b 1569.3 c |
0.0 a 1578.6 c |
0.0 a 1567.4 c |
0.0 a 1398.3 b 1564.4 c |
0.0 a 1563.9 c |
0.0 a 1567.0 c |
0.0 a 1569.5 c |
0.0 a 1546.7 b 1563.8 c |
0.0 a 1563.5 c |
0.0 a 1567.2 c |
0.0 a 1563.2 c |
0.0 a 1563.5 c |
||
wB97X-D | 0.0 a 1639.3 c |
0.0 a 1382.9 b |
0.0 a 1567.0 c |
0.0 a 1391.2 b 1567.4 c |
0.0 a 1558.5 c |
0.0 a 1395.3 b 1557.3 c |
0.0 a 1566.8 c |
0.0 a 1387.3 b 1554.9 c |
0.0 a 1551.4 c |
0.0 a 1550.8 c |
0.0 a 1388.6 b 1555.9 c |
0.0 a 1407.8 b 1557.7 c |
0.0 a 1387.6 b 1552.0 c |
0.0 a 1551.8 c |
0.0 a 1387.8 b 1551.6 c |
0.0 a 1551.7 c |
||||
B97D3 | 0.0 a 1626.4 c |
0.0 a 1388.8 b 1548.9 c |
0.0 a 1548.9 c |
0.0 a 1570.7 c |
0.0 a 1399.1 b 1570.7 c |
0.0 a 1562.3 c |
0.0 a 1403.5 b 1560.9 c |
0.0 a 1569.5 c |
0.0 a 1396.6 b 1558.4 c |
0.0 a 1554.9 c |
0.0 a 1395.3 b 1554.1 c |
0.0 a 1397.6 b 1557.9 c |
0.0 a 1559.4 c |
0.0 a 1397.2 b 1554.4 c |
0.0 a 1554.3 c |
0.0 a 1557.1 c |
0.0 a 1397.3 b 1553.8 c |
0.0 a 1554.4 c |
||
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 | 0.0 a 1271.8 b 1570.0 c |
0.0 a 1247.1 b 1465.9 c |
0.0 a 1247.1 b 1465.9 c |
0.0 a 1270.3 b 1485.9 c |
0.0 a 1271.6 b 1485.4 c |
0.0 a 1291.5 b 1496.8 c |
0.0 a 1292.5 b 1495.2 c |
0.0 a 1269.6 b 1493.1 c |
0.0 a 1288.1 b 1495.9 c |
0.0 a 1285.3 b 1484.8 c |
0.0 a 1488.1 c |
0.0 a 1290.0 b 1497.7 c |
0.0 a 1286.3 b 1498.4 c |
0.0 a 1296.6 b 1492.7 c |
0.0 a 1296.3 b 1490.2 c |
0.0 a 1291.1 b 1495.6 c |
0.0 a 1491.5 c |
0.0 a 1296.5 b 1489.8 c |
|
MP2=FULL | 0.0 a 1271.7 b 1570.0 c |
0.0 a 1247.1 b 1465.6 c |
0.0 a 1247.1 b 1465.6 c |
0.0 a 1270.2 b 1485.6 c |
0.0 a 1270.4 b 1483.8 c |
0.0 a 1290.7 b 1495.8 c |
0.0 a 1291.6 b 1494.3 c |
0.0 a 1268.8 b 1491.8 c |
0.0 a 1287.7 b 1495.1 c |
0.0 a 1282.3 b 1483.5 c |
0.0 a 1486.2 c |
0.0 a 1497.0 c |
0.0 a 1286.2 b 1498.3 c |
0.0 a 1297.2 b 1492.1 c |
0.0 a 1489.8 c |
0.0 a 1495.4 c |
0.0 a 1296.6 b 1490.7 c |
0.0 a 1296.7 b 1489.0 c |
||
MP3 | 0.0 a 1333.1 b 1516.7 c |
0.0 a 1528.7 c |
0.0 a 1525.9 c |
0.0 a 1533.4 c |
0.0 a 1532.4 c |
0.0 a 1529.1 c |
||||||||||||||
MP3=FULL | 0.0 a 1492.0 c |
0.0 a 1492.0 c |
0.0 a 1513.3 c |
0.0 a 1477.8 b 1515.3 c |
0.0 a 1528.9 c |
0.0 a 1499.1 b 1527.9 c |
0.0 a 1525.0 c |
0.0 a 1531.1 c |
0.0 a 1517.8 c |
0.0 a 1523.8 c |
0.0 a 1532.9 c |
0.0 a 1532.3 c |
0.0 a 1528.5 c |
0.0 a 1530.7 c |
||||||
MP4 | 0.0 a 1273.9 b 1481.5 c |
0.0 a 1302.1 b 1509.3 c |
0.0 a 1318.2 b 1522.1 c |
0.0 a 1516.1 c |
0.0 a 1523.3 c |
0.0 a 1525.6 c |
0.0 a 1519.2 c |
0.0 a 1522.1 c |
0.0 a 1518.5 c |
|||||||||||
MP4=FULL | 0.0 a 1481.3 c |
0.0 a 1507.9 c |
0.0 a 1521.4 c |
0.0 a 1514.0 c |
0.0 a 1525.5 c |
0.0 a 1523.9 c |
0.0 a 1517.8 c |
|||||||||||||
B2PLYP | 0.0 a 1606.4 c |
0.0 a 1516.9 c |
0.0 a 1516.9 c |
0.0 a 1538.8 c |
0.0 a 1495.5 b 1541.5 c |
0.0 a 1538.9 c |
0.0 a 1537.2 c |
0.0 a 1542.5 c |
0.0 a 1535.2 c |
0.0 a 1530.1 c |
0.0 a 1530.5 c |
0.0 a 1536.0 c |
0.0 a 1536.9 c |
0.0 a 1359.8 b 1531.9 c |
0.0 a 1534.4 c |
0.0 a 1531.3 c |
||||
B2PLYP=FULL | 0.0 a 1606.4 c |
0.0 a 1516.8 c |
0.0 a 1516.8 c |
0.0 a 1538.7 c |
0.0 a 1541.1 c |
0.0 a 1538.6 c |
0.0 a 1536.9 c |
0.0 a 1542.1 c |
0.0 a 1535.0 c |
0.0 a 1529.7 c |
0.0 a 1529.8 c |
0.0 a 1535.8 c |
0.0 a 1536.8 c |
0.0 a 1531.6 c |
0.0 a 1534.3 c |
0.0 a 1531.0 c |
||||
B2PLYP=FULLultrafine | 0.0 a 1606.4 c |
0.0 a 1516.8 c |
0.0 a 1516.8 c |
0.0 a 1538.7 c |
0.0 a 1538.6 c |
0.0 a 1536.9 c |
0.0 a 1542.1 c |
0.0 a 1535.0 c |
0.0 a 1529.7 c |
0.0 a 1529.8 c |
0.0 a 1535.8 c |
0.0 a 1534.3 c |
||||||||
Configuration interaction | CID | 0.0 a 1323.3 b 1499.8 c |
0.0 a 1323.3 b 1499.8 c |
0.0 a 1352.7 b 1522.3 c |
0.0 a 1336.7 b 1527.8 c |
0.0 a 1333.0 b 1535.1 c |
0.0 a 1531.9 c |
0.0 a 1539.4 c |
0.0 a 1534.9 c |
|||||||||||
CISD | 0.0 a 1327.3 b 1504.1 c |
0.0 a 1327.3 b 1504.1 c |
0.0 a 1357.4 b 1527.3 c |
0.0 a 1340.5 b 1531.9 c |
0.0 a 1336.3 b 1539.0 c |
0.0 a 1535.1 c |
0.0 a 1543.1 c |
0.0 a 1538.1 c |
||||||||||||
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 | 0.0 a 1326.1 b 1506.5 c |
0.0 a 1326.1 b 1506.5 c |
0.0 a 1354.7 b 1527.8 c |
0.0 a 1342.9 b 1533.5 c |
0.0 a 1362.3 b 1545.2 c |
0.0 a 1364.0 b 1544.6 c |
0.0 a 1341.5 b 1543.7 c |
0.0 a 1359.8 b 1548.3 c |
0.0 a 1357.1 b 1537.3 c |
0.0 a 1543.8 c |
0.0 a 1549.4 c |
0.0 a 1357.6 b 1549.2 c |
0.0 a 1546.5 c |
0.0 a 1549.3 c |
|||||
QCISD(T) | 0.0 a 1337.8 b 1528.0 c |
0.0 a 1537.0 c |
0.0 a 1542.9 c |
0.0 a 1352.4 b 1543.5 c |
NC NC |
0.0 a 1359.9 b 1543.4 c |
0.0 a 1539.4 c |
|||||||||||||
QCISD(T)=FULL | 0.0 a 1526.6 c |
0.0 a 1538.1 c |
0.0 a 1534.5 c |
0.0 a 1543.5 c |
0.0 a 1543.2 c |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 1311.5 b 1491.7 c |
0.0 a 1311.5 b 1491.7 c |
0.0 a 1339.4 b 1512.4 c |
0.0 a 1328.3 b 1518.9 c |
0.0 a 1348.6 b 1531.4 c |
0.0 a 1349.8 b 1530.5 c |
0.0 a 1326.3 b 1528.4 c |
0.0 a 1345.5 b 1533.7 c |
0.0 a 1342.0 b 1522.1 c |
0.0 a 1528.5 c |
0.0 a 1534.9 c |
0.0 a 1343.3 b 1534.7 c |
0.0 a 1531.5 c |
0.0 a 1348.9 b 1533.6 c |
|||||
CCSD | 0.0 a 1344.4 b 1532.7 c |
0.0 a 1536.3 c |
0.0 a 1542.5 c |
0.0 a 1548.1 c |
0.0 a 1545.2 c |
0.0 a 1548.1 c |
||||||||||||||
CCSD=FULL | 0.0 a 1531.3 c |
0.0 a 1535.0 c |
0.0 a 1540.3 c |
0.0 a 1547.7 c |
0.0 a 1548.1 c |
0.0 a 1544.4 c |
0.0 a 1547.9 c |
|||||||||||||
CCSD(T) | 0.0 a 1338.1 b 1527.7 c |
0.0 a 1539.4 c |
0.0 a 1538.7 c |
0.0 a 1536.6 c |
0.0 a 1541.1 c |
0.0 a 1530.6 c |
0.0 a 1536.2 c |
0.0 a 1542.4 c |
0.0 a 1352.6 b 1543.2 c |
NC NC |
0.0 a 1360.0 b 1542.9 c |
|||||||||
CCSD(T)=FULL | 0.0 a 1336.9 b 1526.3 c |
0.0 a 1533.9 c |
0.0 a 1541.9 c |
0.0 a 1543.1 c |
0.0 a 1542.8 c |
|||||||||||||||
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 | 0.0 a 1435.9 b 1595.1 c |
0.0 a 1392.8 b 1597.9 c |
0.0 a 1432.8 b 1582.8 c |
0.0 a 1385.0 b 1579.2 c |
0.0 a 1423.3 b 1568.9 c |
0.0 a 1423.2 b 1568.9 c |
0.0 a 1373.8 b 1551.4 c |
||
density functional | BLYP | 0.0 a 1531.7 c |
||||||||
B1B95 | 0.0 a 1529.8 c |
|||||||||
B3LYP | 0.0 a 1438.8 b 1592.8 c |
0.0 a 1416.0 b 1595.3 c |
0.0 a 1435.6 b 1582.9 c |
0.0 a 1410.4 b 1580.1 c |
0.0 a 1419.9 b 1566.1 c |
0.0 a 1419.6 b 1566.4 c |
0.0 a 1391.9 b 1549.3 c |
|||
B3LYPultrafine | 0.0 a 1549.3 c |
|||||||||
B3PW91 | 0.0 a 1552.8 c |
|||||||||
mPW1PW91 | 0.0 a 1552.9 c |
|||||||||
M06-2X | 0.0 a 1520.5 c |
|||||||||
PBEPBE | 0.0 a 1380.3 b 1536.1 c |
|||||||||
PBEPBEultrafine | 0.0 a 1536.1 c |
|||||||||
PBE1PBE | 0.0 a 1545.6 c |
|||||||||
HSEh1PBE | 0.0 a 1545.1 c |
|||||||||
TPSSh | 0.0 a 1562.9 c |
|||||||||
wB97X-D | 0.0 a 1595.7 c |
0.0 a 1597.3 c |
0.0 a 1584.4 c |
0.0 a 1580.5 c |
0.0 a 1570.4 c |
0.0 a 1570.6 c |
0.0 a 1551.0 c |
|||
B97D3 | 0.0 a 1553.5 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 1284.5 b 1512.0 c |
0.0 a 1284.2 b 1514.0 c |
0.0 a 1279.7 b 1498.4 c |
0.0 a 1281.2 b 1500.5 c |
0.0 a 1265.5 b 1481.3 c |
0.0 a 1264.8 b 1481.1 c |
0.0 a 1295.0 b 1491.4 c |
||
MP2=FULL | 0.0 a 1492.1 c |
|||||||||
MP3 | 0.0 a 1527.7 c |
|||||||||
MP3=FULL | 0.0 a 1528.4 c |
|||||||||
MP4 | 0.0 a 1518.2 c |
|||||||||
MP4=FULL | 0.0 a 1519.0 c |
|||||||||
B2PLYP | 0.0 a 1531.1 c |
|||||||||
B2PLYP=FULL | 0.0 a 1531.2 c |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 1531.2 c |
|||||||||
Configuration interaction | CID | 0.0 a 1533.5 c |
||||||||
CISD | 0.0 a 1536.8 c |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 1545.3 c |
||||||||
QCISD(T) | 0.0 a 1538.5 c |
|||||||||
Coupled Cluster | CCD | 0.0 a 1530.1 c |
||||||||
CCSD | 0.0 a 1544.0 c |
|||||||||
CCSD(T) | 0.0 a 1538.0 c |