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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 | Benzvalene |
Bonding changes |
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Bond type H-C changed by +1 Bond type C:C lost 6 Bond type C-C gained 7 Bond type C=C gained 1 |
composite | G2 | 1332 |
---|---|---|
G3 | 1330 | |
G3B3 | 1333 | |
CBS-Q | 1326 |
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 | 1808 | 1366 | 1366 | 1342 | 1409 | 1416 | 1354 | 1376 | 1384 | 1418 | 1361 | 1384 | 1373 | 1350 | 1356 | |
density functional | LSDA | 1774 | 1400 | 1400 | 1389 | 1431 | 1435 | 1365 | 1385 | 1392 | 1432 | 1367 | 1404 | 1379 | 1359 | 1359 | |
BLYP | 1715 | 1374 | 1374 | 1357 | 1394 | 1399 | 1319 | 1347 | 1355 | 1393 | 1327 | 1363 | 1339 | ||||
B1B95 | 1780 | 1421 | 1421 | 1409 | 1455 | 1455 | 1397 | 1418 | 1426 | 1459 | 1402 | 1430 | 1415 | 1392 | 1397 | ||
B3LYP | 1740 | 1381 | 1381 | 1365 | 1407 | 1412 | 1340 | 1364 | 1371 | 1407 | 1345 | 1378 | 1357 | 1333 | 1336 | ||
B3LYPultrafine | 1407 | 1378 | 1357 | 1333 | 1336 | ||||||||||||
B3PW91 | 1764 | 1405 | 1405 | 1391 | 1435 | 1440 | 1379 | 1397 | 1404 | 1437 | 1382 | 1411 | 1394 | ||||
mPW1PW91 | 1772 | 1409 | 1409 | 1395 | 1440 | 1446 | 1384 | 1402 | 1410 | 1443 | 1388 | 1416 | 1399 | 1378 | 1381 | ||
M06-2X | 1786 | 1404 | 1404 | 1391 | 1438 | 1443 | 1380 | 1400 | 1407 | 1440 | 1384 | 1413 | 1394 | 1376 | 1377 | ||
PBEPBE | 1535 | 1404 | 1404 | 1389 | 1429 | 1434 | 1363 | 1389 | 1396 | 1431 | 1371 | 1403 | 1383 | 1358 | 1361 | ||
PBEPBEultrafine | 1429 | 1403 | 1383 | 1358 | 1361 | ||||||||||||
PBE1PBE | 1779 | 1412 | 1412 | 1396 | 1443 | 1443 | 1385 | 1406 | 1413 | 1446 | 1390 | 1418 | 1402 | 1380 | 1383 | ||
HSEh1PBE | 1774 | 1408 | 1408 | 1392 | 1439 | 1445 | 1155 | 1401 | 1409 | 1442 | 1384 | 1414 | 1397 | 1375 | 1379 | ||
TPSSh | 1446 | ||||||||||||||||
wB97X-D | 1413 | 1438 | 1378 | 1406 | 1385 | 1379 | 1397 | 1379 | |||||||||
B97D3 | 1383 | 1413 | 1349 | 1381 | 1348 | 1355 | 1368 | 1346 | |||||||||
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 | 1811 | 1386 | 1386 | 1362 | 1430 | 1447 | 1366 | 1392 | 1409 | 1438 | 1161 | 1404 | 1386 | 1347 | 1135 | |
MP2=FULL | 1811 | 1387 | 1387 | 1363 | 1433 | 1451 | 1369 | 1395 | 1412 | 1453 | 1163 | 1406 | 1396 | 1352 | 1145 | ||
MP3 | 1440 | ||||||||||||||||
MP4 | 1395 | 1426 | 1408 | 1164 | 1402 | ||||||||||||
MP4=FULL | 1396 | 1428 | 1411 | 1405 | 1354 | ||||||||||||
Configuration interaction | CID | 1170 | 1170 | 1147 | 1439 | 1174 | |||||||||||
CISD | 1169 | 1169 | 1146 | 1438 | 1405 | ||||||||||||
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 | 1406 | 1406 | 1380 | 1438 | 1455 | 1380 | 1403 | 1419 | 1448 | 1173 | 1414 | 1365 | ||||
QCISD(T) | 1431 | 1169 | 1407 | 1354 | |||||||||||||
Coupled Cluster | CCD | 1411 | 1411 | 1386 | 1443 | 1460 | 1385 | 1407 | 1423 | 1175 | 1418 | 1368 | |||||
CCSD | 1440 | 1174 | 1415 | 1142 | |||||||||||||
CCSD=FULL | 1217 | 1176 | 1417 | 1370 | |||||||||||||
CCSD(T) | 1431 | 1169 | 1407 | 1354 | |||||||||||||
CCSD(T)=FULL | 1434 | 1171 | 1409 | ||||||||||||||
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 | 1324 | 1395 | 1310 | 1370 | 1304 | 1305 | |||
density functional | B3LYP | 1350 | 1392 | 1325 | 1359 | 1337 | 1337 | |||
Moller Plesset perturbation | MP2 | 1339 | 1412 | 1113 | 1168 | 1321 | 1321 |