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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 | 1,2,4,5-Hexatetraene |
Bonding changes |
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Bond type H-C changed by +1 Bond type C:C lost 6 Bond type C-C gained 1 Bond type C=C gained 4 |
composite | G2 | 1337 |
---|---|---|
G3 | 1342 | |
G3B3 | 1342 | |
CBS-Q | 1333 |
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 | 1640 | 1446 | 1446 | 1436 | 1430 | 1436 | 1382 | 1410 | 1417 | 1445 | 1402 | 1410 | 1412 | 1377 | 1396 | |
density functional | LSDA | 1595 | 1383 | 1383 | 1384 | 1366 | 1369 | 1303 | 1336 | 1343 | 1368 | 1323 | 1335 | 1331 | 1292 | 1310 | |
BLYP | 1650 | 1467 | 1467 | 1470 | 1455 | 1459 | 1386 | 1427 | 1433 | 1459 | 1411 | 1422 | 1423 | ||||
B1B95 | 1623 | 1428 | 1428 | 1434 | 1418 | 1418 | 1365 | 1394 | 1400 | 1424 | 1384 | 1391 | 1391 | 1355 | |||
B3LYP | 1636 | 1452 | 1452 | 1452 | 1438 | 1442 | 1376 | 1412 | 1418 | 1444 | 1399 | 1407 | 1409 | 1366 | 1388 | ||
B3LYPultrafine | 1438 | 1407 | 1409 | 1367 | 1388 | ||||||||||||
B3PW91 | 1627 | 1430 | 1430 | 1436 | 1421 | 1425 | 1368 | 1396 | 1402 | 1427 | 1387 | 1394 | 1395 | ||||
mPW1PW91 | 1620 | 1422 | 1422 | 1427 | 1413 | 1417 | 1360 | 1388 | 1395 | 1420 | 1380 | 1386 | 1388 | 1351 | 1370 | ||
M06-2X | 1619 | 1421 | 1421 | 1422 | 1406 | 1410 | 1352 | 1381 | 1387 | 1414 | 1372 | 1379 | 1380 | 1344 | 1363 | ||
PBEPBE | 1414 | 1429 | 1429 | 1437 | 1421 | 1425 | 1359 | 1394 | 1425 | 1382 | 1392 | 1391 | 1350 | 1367 | |||
PBEPBEultrafine | 1421 | 1392 | 1391 | 1350 | 1367 | ||||||||||||
PBE1PBE | 1617 | 1414 | 1414 | 1420 | 1405 | 1405 | 1351 | 1381 | 1387 | 1412 | 1371 | 1379 | 1379 | 1343 | 1361 | ||
HSEh1PBE | 1619 | 1419 | 1419 | 1423 | 1408 | 1413 | 1128 | 1384 | 1390 | 1415 | 1374 | 1381 | 1383 | 1345 | 1364 | ||
TPSSh | 1434 | ||||||||||||||||
wB97X-D | 1433 | 1418 | 1362 | 1400 | 1384 | 1362 | 1394 | 1375 | |||||||||
B97D3 | 1453 | 1445 | 1384 | 1423 | 1394 | 1407 | 1417 | 1394 | |||||||||
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 | 1712 | 1450 | 1450 | 1437 | 1388 | 1402 | 1327 | 1352 | 1366 | 1385 | 1130 | 1358 | 1344 | 1304 | 1094 | |
MP2=FULL | 1712 | 1450 | 1450 | 1437 | 1388 | 1403 | 1328 | 1352 | 1366 | 1383 | 1130 | 1360 | 1349 | 1305 | 1096 | ||
MP3 | 1423 | ||||||||||||||||
MP4 | 1478 | 1417 | 1395 | 1163 | 1389 | 1373 | 1334 | ||||||||||
MP4=FULL | 1478 | 1418 | 1390 | ||||||||||||||
Configuration interaction | CID | 1237 | 1237 | 1225 | 1419 | 1160 | |||||||||||
CISD | 1238 | 1238 | 1226 | 1420 | 1393 | ||||||||||||
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 | 1499 | 1499 | 1486 | 1437 | 1450 | 1380 | 1403 | 1417 | 1436 | 1181 | 1410 | 1359 | ||||
QCISD(T) | 1430 | 1402 | 1349 | ||||||||||||||
Coupled Cluster | CCD | 1497 | 1497 | 1484 | 1433 | 1447 | 1378 | 1400 | 1413 | 1433 | 1176 | 1406 | 1394 | 1358 | |||
CCSD | 1436 | 1180 | 1409 | 1136 | |||||||||||||
CCSD=FULL | 1211 | 1180 | 1411 | 1403 | 1361 | ||||||||||||
CCSD(T) | 1430 | 1176 | 1402 | ||||||||||||||
CCSD(T)=FULL | 1431 | 1176 | 1404 | ||||||||||||||
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 | 1357 | 1353 | 1382 | 1387 | 1394 | 1394 | 1405 | ||
density functional | B3LYP | 1381 | 1368 | 1391 | 1385 | 1412 | 1412 | 1400 | ||
PBEPBE | 1382 | |||||||||
Moller Plesset perturbation | MP2 | 1362 | 1314 | 1160 | 1111 | 1394 | 1394 | 1333 |