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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 | Trimethylenecycopropane |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C:C lost 6 Bond type C-C gained 3 Bond type C=C gained 3 |
composite | G1 | 1313 |
---|---|---|
G2MP2 | 1317 | |
G2 | 1290 | |
G3 | 1295 | |
G3B3 | 1297 | |
CBS-Q | 1317 |
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 | 1641 | 1357 | 1357 | 1363 | 1378 | 1384 | 1326 | 1350 | 1356 | 1392 | 1340 | 1352 | 1352 | 1318 | 1335 | 1335 | |
density functional | LSDA | 1618 | 1335 | 1335 | 1352 | 1355 | 1358 | 1288 | 1313 | 1319 | 1358 | 1299 | 1320 | 1308 | 1273 | 1287 | ||
BLYP | 1645 | 1395 | 1395 | 1412 | 1416 | 1419 | 1342 | 1377 | 1382 | 1420 | 1359 | 1377 | 1372 | |||||
B1B95 | 1638 | 1371 | 1371 | 1392 | 1396 | 1396 | 1340 | 1363 | 1369 | 1403 | 1351 | 1365 | 1361 | 1327 | 1342 | |||
B3LYP | 1635 | 1380 | 1380 | 1395 | 1400 | 1404 | 1335 | 1364 | 1370 | 1407 | 1349 | 1365 | 1361 | 1322 | 1339 | |||
B3LYPultrafine | 1400 | 1365 | 1361 | 1322 | 1339 | |||||||||||||
B3PW91 | 1637 | 1369 | 1369 | 1390 | 1395 | 1399 | 1339 | 1361 | 1367 | 1401 | 1351 | 1364 | 1361 | |||||
mPW1PW91 | 1632 | 1362 | 1362 | 1383 | 1389 | 1393 | 1333 | 1355 | 1362 | 1396 | 1345 | 1358 | 1355 | 1321 | 1337 | |||
M06-2X | 1632 | 1357 | 1357 | 1371 | 1374 | 1378 | 1318 | 1340 | 1346 | 1383 | 1329 | 1344 | 1338 | 1307 | 1322 | |||
PBEPBE | 1425 | 1373 | 1373 | 1395 | 1400 | 1403 | 1334 | 1363 | 1369 | 1404 | 1349 | 1366 | 1360 | 1322 | 1336 | |||
PBEPBEultrafine | 1400 | 1366 | 1360 | 1322 | 1336 | |||||||||||||
PBE1PBE | 1632 | 1357 | 1357 | 1378 | 1384 | 1384 | 1327 | 1351 | 1357 | 1390 | 1339 | 1353 | 1349 | 1316 | 1330 | |||
HSEh1PBE | 1633 | 1361 | 1361 | 1380 | 1386 | 1390 | 1353 | 1359 | 1393 | 1340 | 1355 | 1351 | 1317 | 1332 | ||||
TPSSh | 1414 | |||||||||||||||||
wB97X-D | 1367 | 1384 | 1324 | 1356 | 1339 | 1324 | 1351 | 1332 | ||||||||||
B97D3 | 1389 | 1418 | 1353 | 1387 | 1358 | 1368 | 1381 | 1358 | ||||||||||
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 | 1697 | 1366 | 1366 | 1367 | 1357 | 1374 | 1298 | 1317 | 1332 | 1360 | 1327 | 1310 | 1269 | 1059 | |||
MP2=FULL | 1697 | 1366 | 1366 | 1368 | 1358 | 1376 | 1300 | 1317 | 1333 | 1364 | 1328 | 1317 | 1271 | 1062 | ||||
MP3 | 1380 | |||||||||||||||||
MP4 | 1390 | 1379 | 1355 | 1351 | 1294 | |||||||||||||
MP4=FULL | 1391 | 1380 | 1356 | 1353 | 1296 | |||||||||||||
Configuration interaction | CID | 1150 | 1150 | 1153 | 1377 | 1112 | ||||||||||||
CISD | 1151 | 1151 | 1153 | 1378 | 1345 | |||||||||||||
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 | 1405 | 1405 | 1406 | 1390 | 1406 | 1335 | 1352 | 1367 | 1133 | 1363 | 1348 | 1310 | 1100 | ||||
QCISD(T) | 1388 | 1360 | 1120 | 1304 | ||||||||||||||
Coupled Cluster | CCD | 1405 | 1405 | 1406 | 1388 | 1404 | 1335 | 1350 | 1365 | 1393 | 1131 | 1361 | 1310 | 1098 | ||||
CCSD | 1390 | 1133 | 1362 | 1122 | 1087 | |||||||||||||
CCSD=FULL | 1165 | 1134 | 1364 | 1356 | 1313 | |||||||||||||
CCSD(T) | 1387 | 1360 | 1342 | 1304 | ||||||||||||||
CCSD(T)=FULL | 1389 | 1362 | 1306 | |||||||||||||||
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 | 1294 | 1310 | 1309 | 1328 | 1322 | 1322 | 1344 | ||
density functional | B3LYP | 1329 | 1335 | 1330 | 1339 | 1357 | 1357 | 1351 | ||
PBEPBE | 1351 | |||||||||
Moller Plesset perturbation | MP2 | 1305 | 1294 | 1080 | 1327 | 1327 | 1299 |