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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 | |
---|---|---|---|---|
trifluoro acetate anion | CF3COO- | → | CF3COOH | trifluoroacetic acid |
Bonding changes |
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Bond type H-O gained 1 |
composite | G1 | 1342 |
---|---|---|
G2MP2 | 1351 | |
G2 | 1312 | |
G3B3 | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1846 | 1412 | 1412 | 1342 | 1391 | 1409 | 1363 | 1379 | 1397 | 1420 | 1371 | 1405 | 1392 | 1375 | ||
density functional | LSDA | 1412 | 1312 | 1343 | 1360 | 1396 | 1387 | 1348 | |||||||||
BLYP | 1794 | 1434 | 1434 | 1353 | 1335 | 1348 | 1322 | 1364 | 1380 | 1415 | 1335 | 1404 | 1364 | ||||
B1B95 | 1729 | 1440 | 1440 | 1376 | 1348 | 1348 | 1300 | 1396 | 1412 | 1439 | 1378 | 1427 | 1403 | 1352 | |||
B3LYP | 1798 | 1425 | 1425 | 1349 | 1396 | 1410 | 1333 | 1367 | 1383 | 1415 | 1344 | 1404 | 1371 | 1343 | |||
B3LYPultrafine | 1396 | 1404 | 1371 | ||||||||||||||
B3PW91 | 1731 | 1419 | 1419 | 1347 | 1396 | 1410 | 1344 | 1370 | 1386 | 1417 | 1354 | 1405 | 1378 | ||||
mPW1PW91 | 1732 | 1418 | 1418 | 1347 | 1396 | 1410 | 1345 | 1371 | 1388 | 1418 | 1356 | 1405 | 1380 | ||||
M06-2X | 1739 | 1408 | 1408 | 1340 | 1387 | 1401 | 1339 | 1360 | 1376 | 1408 | 1340 | 1396 | 1363 | ||||
PBEPBE | 1798 | 1425 | 1425 | 1349 | 1332 | 1346 | 1329 | 1366 | 1383 | 1415 | 1342 | 1403 | 1370 | ||||
PBEPBEultrafine | 1397 | 1403 | 1370 | ||||||||||||||
PBE1PBE | 1801 | 1417 | 1417 | 1345 | 1394 | 1394 | 1274 | 1370 | 1387 | 1416 | 1353 | 1404 | 1378 | ||||
HSEh1PBE | 1735 | 1417 | 1417 | 1345 | 1394 | 1408 | 1369 | 1386 | 1416 | 1351 | 1403 | 1377 | |||||
TPSSh | 1416 | ||||||||||||||||
wB97X-D | 1420 | 1397 | 1278 | 1388 | 1357 | 1389 | 1382 | 1359 | |||||||||
B97D3 | 1355 | ||||||||||||||||
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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1861 | 1429 | 1429 | 1339 | 1379 | 1407 | 1365 | 1407 | 1411 | 1376 | 1340 | |||||
MP2=FULL | 1862 | 1429 | 1429 | 1339 | 1379 | 1408 | 1409 | 1412 | 1380 | ||||||||
MP3 | 1391 | ||||||||||||||||
MP4 | 1431 | 1385 | 1407 | 1362 | 1419 | ||||||||||||
MP4=FULL | 1431 | 1386 | 1407 | 1419 | |||||||||||||
B2PLYP | 1814 | 1423 | 1423 | 1342 | 1388 | 1407 | 1332 | 1365 | 1388 | 1411 | 1346 | 1404 | 1372 | ||||
B2PLYP=FULL | 1815 | 1423 | 1423 | 1342 | 1389 | 1407 | 1332 | 1365 | 1388 | 1412 | 1279 | 1404 | 1373 | ||||
Configuration interaction | CID | 1433 | 1433 | 1351 | 1391 | 1380 | |||||||||||
CISD | 1432 | 1432 | 1350 | 1391 | 1380 | ||||||||||||
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-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1442 | 1442 | 1354 | 1391 | 1420 | 1282 | 1379 | 1412 | 1350 | 1372 | 1423 | 1390 | ||||
QCISD(T) | 1322 | 1300 | 1422 | ||||||||||||||
Coupled Cluster | CCD | 1445 | 1445 | 1357 | 1393 | 1421 | 1286 | 1381 | 1415 | 1420 | 1375 | 1426 | 1393 | ||||
CCSD | 1392 | 1373 | 1424 | 1392 | |||||||||||||
CCSD=FULL | 1374 | 1425 | 1396 | ||||||||||||||
CCSD(T) | 1389 | 1369 | 1423 | ||||||||||||||
CCSD(T)=FULL | 1369 | 1424 | |||||||||||||||
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-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 | 1309 | 1361 | 1312 | 1360 | 1315 | 1315 | 1382 | ||
density functional | B3LYP | 1298 | 1349 | 1299 | 1348 | 1308 | 1308 | 1356 | ||
PBEPBE | 1354 | |||||||||
Moller Plesset perturbation | MP2 | 1286 | 1334 | 1287 | 1332 | 1292 | 1291 | 1360 |