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 | |
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acetate anion | CH3COO- | → | CHOCH2OH | hydroxy acetaldehyde |
Bonding changes |
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Bond type H-O gained 1 |
composite | G4 | 1301 |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1861 | 1411 | 1411 | 1364 | 1375 | 1393 | 1352 | 1365 | 1386 | 1401 | 1364 | 1394 | 1377 | 1359 | 1361 | 1377 | 1361 | |
density functional | BLYP | 1765 | 1412 | 1412 | 1361 | 1381 | 1394 | 1316 | 1346 | 1363 | 1399 | 1386 | 1349 | 1349 | |||||
B3LYP | 1782 | 1409 | 1409 | 1359 | 1378 | 1392 | 1326 | 1350 | 1368 | 1398 | 1338 | 1387 | 1355 | 1330 | 1332 | 1355 | |||
B3LYPultrafine | 1378 | 1332 | |||||||||||||||||
B3PW91 | 1775 | 1400 | 1400 | 1355 | 1374 | 1388 | 1332 | 1350 | 1369 | 1396 | 1386 | 1360 | 1360 | ||||||
mPW1PW91 | 1781 | 1400 | 1400 | 1355 | 1374 | 1389 | 1332 | 1351 | 1370 | 1397 | 1386 | 1361 | 1361 | ||||||
M06-2X | 1399 | 1239 | |||||||||||||||||
PBEPBE | 1763 | 1400 | 1400 | 1351 | 1373 | 1387 | 1316 | 1342 | 1361 | 1393 | 1381 | 1349 | 1349 | ||||||
PBE1PBE | 1371 | ||||||||||||||||||
HSEh1PBE | 1272 | 1243 | 1201 | 1230 | |||||||||||||||
TPSSh | 1378 | 1333 | 1400 | 1363 | |||||||||||||||
wB97X-D | 1274 | 1247 | 1333 | 1244 | 1219 | 1333 | 1236 | 1343 | |||||||||||
B97D3 | 1287 | 1386 | 1213 | 1377 | 1218 | 1350 | 1367 | 1342 | |||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1866 | 1416 | 1416 | 1354 | 1361 | 1388 | 1340 | 1377 | 1382 | 1217 | 1388 | 1354 | 1319 | 1354 | ||||
MP2=FULL | 1866 | 1417 | 1417 | 1354 | 1360 | 1388 | 1323 | 1340 | 1378 | 1381 | 1388 | 1357 | 1357 | ||||||
MP3 | |||||||||||||||||||
MP3=FULL | 1379 | 1220 | |||||||||||||||||
MP4 | 1434 | 1376 | |||||||||||||||||
B2PLYP | 1370 | 1354 | |||||||||||||||||
Configuration interaction | CID | 1431 | 1431 | 1373 | 1376 | 1362 | |||||||||||||
CISD | 1429 | 1429 | 1371 | 1375 | 1361 | ||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1445 | 1445 | 1385 | 1378 | 1413 | 1352 | 1360 | 1396 | 1399 | |||||||||
QCISD(T) | 1375 | ||||||||||||||||||
Coupled Cluster | CCD | 1443 | 1443 | 1379 | 1382 | 1408 | 1351 | 1364 | 1400 | 1402 | |||||||||
CCSD | 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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1352 | 1358 | 1352 | 1355 | 1356 | 1355 | 1234 | ||
density functional | B3LYP | 1338 | 1351 | 1334 | 1345 | 1342 | 1341 | 1344 | ||
PBEPBE | 1338 | |||||||||
Moller Plesset perturbation | MP2 | 1329 | 1329 | 1326 | 1325 | 1332 | 1331 | 1342 |