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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 | |
---|---|---|---|---|
phenyl anion | C6H5- | → | C6H6 | Hexa-1,5-diene-3-yne |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C:C lost 6 Bond type C#C gained 1 Bond type C-C gained 2 Bond type C=C gained 2 |
composite | G2 | 1382 |
---|---|---|
G3 | 1387 | |
G3B3 | 1388 | |
CBS-Q | 1397 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1750 | 1504 | 1504 | 1496 | 1489 | 1494 | 1439 | 1470 | 1475 | 1502 | 1460 | 1466 | 1469 | 1432 | 1453 | |
density functional | LSDA | 1651 | 1412 | 1412 | 1413 | 1392 | 1395 | 1329 | 1365 | 1370 | 1394 | 1349 | 1361 | 1357 | 1319 | 1336 | |
BLYP | 1712 | 1505 | 1505 | 1507 | 1490 | 1493 | 1420 | 1464 | 1469 | 1494 | 1447 | 1456 | 1458 | ||||
B1B95 | 1692 | 1467 | 1467 | 1473 | 1454 | 1454 | 1400 | 1432 | 1437 | 1459 | 1420 | 1426 | 1427 | 1390 | 1409 | ||
B3LYP | 1705 | 1492 | 1492 | 1492 | 1476 | 1479 | 1413 | 1452 | 1457 | 1481 | 1437 | 1444 | 1447 | 1404 | 1426 | ||
B3LYPultrafine | 1476 | 1444 | 1447 | 1404 | 1426 | ||||||||||||
B3PW91 | 1695 | 1469 | 1469 | 1474 | 1456 | 1460 | 1403 | 1433 | 1438 | 1462 | 1423 | 1429 | 1431 | ||||
mPW1PW91 | 1690 | 1461 | 1461 | 1467 | 1449 | 1453 | 1396 | 1426 | 1432 | 1456 | 1416 | 1422 | 1424 | 1387 | 1406 | ||
M06-2X | 1467 | ||||||||||||||||
PBEPBE | 1474 | 1464 | 1464 | 1471 | 1452 | 1456 | 1390 | 1427 | 1432 | 1456 | 1413 | 1423 | 1422 | 1382 | 1399 | ||
PBEPBEultrafine | 1453 | 1423 | 1422 | 1382 | 1399 | ||||||||||||
PBE1PBE | 1687 | 1453 | 1453 | 1459 | 1441 | 1441 | 1386 | 1418 | 1424 | 1447 | 1407 | 1414 | 1415 | 1378 | 1396 | ||
HSEh1PBE | 1689 | 1458 | 1458 | 1462 | 1445 | 1448 | 1164 | 1422 | 1427 | 1451 | 1410 | 1417 | 1419 | 1381 | 1400 | ||
TPSSh | 1472 | ||||||||||||||||
wB97X-D | 1473 | 1413 | |||||||||||||||
B97D3 | 1491 | 1480 | 1419 | 1459 | 1429 | 1442 | 1452 | 1429 | |||||||||
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 | ||
Moller Plesset perturbation | MP2 | 1861 | 1532 | 1532 | 1458 | 1473 | 1397 | 1422 | 1436 | 1452 | 1427 | 1411 | 1371 | 1159 | |||
MP2=FULL | 1861 | 1532 | 1532 | 1458 | 1474 | 1398 | 1421 | 1435 | 1450 | 1428 | 1415 | 1372 | 1158 | ||||
MP3 | 1473 | ||||||||||||||||
MP4 | 1542 | 1475 | 1455 | 1447 | 1430 | 1390 | |||||||||||
MP4=FULL | 1543 | 1476 | 1455 | 1448 | 1392 | ||||||||||||
Configuration interaction | CID | 1298 | 1298 | 1287 | 1474 | 1216 | |||||||||||
CISD | 1299 | 1299 | 1287 | 1475 | 1449 | ||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 1557 | 1557 | 1488 | 1504 | 1433 | 1455 | 1469 | 1486 | 1461 | 1448 | 1409 | |||||
QCISD(T) | 1481 | 1454 | 1399 | ||||||||||||||
Coupled Cluster | CCD | 1557 | 1557 | 1486 | 1501 | 1431 | 1452 | 1466 | 1484 | 1458 | 1446 | 1409 | |||||
CCSD | 1487 | 1460 | 1186 | ||||||||||||||
CCSD=FULL | 1262 | 1461 | 1453 | 1411 | |||||||||||||
CCSD(T) | 1481 | 1454 | 1399 | ||||||||||||||
CCSD(T)=FULL | 1482 | 1400 | |||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1414 | 1406 | 1445 | 1447 | 1457 | 1457 | 1462 | ||
density functional | B3LYP | 1418 | 1402 | 1432 | 1423 | 1454 | 1454 | 1438 | ||
PBEPBE | 1414 | |||||||||
Moller Plesset perturbation | MP2 | 1381 | 1476 | 1476 | 1399 |