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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Sulfur trioxide anion SO3- HSO3 HOSO2

Bonding changes

Bond type O=S changed by -2
Bond type O-S gained 2
Bond type H-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1271
G3 1270
G3B3 1265
G4  
CBS-Q 1266

Proton Affinities in kJ/mol
Methods with standard basis sets
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 2041 1497 1378   1314 1331 1294 1301 1319 1346     1317 1357 1327 1312  
ROHF   1524 1395   1330 1347 1292 1317 1335         1374 1343 1329  
density functional LSDA     1365 1308 1318 1332 1270 1289 1307 1339       1353 1307 1280  
BLYP 1947 1435 1404 1346 1352 1365 1295 1323 1339 1372       1386 1337    
B1B95 1927   1361 1302 1319 1319 1280 1295 1313 1343       1350 1315    
B3LYP 1944 1420 1387 1333 1474 1354 1295 1315 1332 1362     1316 1373 1331 1303 1301
B3LYPultrafine         1340                       1301
B3PW91   1412 1379 1330 1338 1353 1302 1316 1334 1361       1370 1334    
mPW1PW91 1942 1410 1376   1336 1351 1300 1314 1333 1359       1368 1334    
M06-2X     1363   1445                        
PBEPBE 1942 1421 1390 1337 1345 1359 1296 1318   1366     1320 1378 1336    
TPSSh         1343   1303     1365         1338    
wB97X-D     1378   1336   1300         1318   1300 1334   1309
B97D3   1431     1359   1314   1351   1316       1352   1322
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2050 1416 1386 1310 1320 1349 1290 1309 1346 1345     1312 1378 1327 1291  
MP2=FULL 2050 1415   1310 1290 1349 1290 1309 1346 1345       1378 1329    
ROMP2 2417   2597 2624     3173   3298 3558       3226      
MP3         1328                        
MP3=FULL         1328   1308                    
MP4   1402     1332       1330           1311    
Configuration interaction CID   1461 1359 1368 1324     1315                  
CISD   1457 1384 1366 1325     1315                  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD                                  
Coupled Cluster CCD   1456   1357 1329 1358     1356 1353       1385 1337 1280  
CCSD                                  
CCSD(T)         1334                 1393   1306  
CCSD(T)=FULL         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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF           1296 1580 1298    
density functional B3LYP           1310 1305 1312 1314 1315
Moller Plesset perturbation MP2           1287        
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.