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 | |
---|---|---|---|---|
cylopentadienyl anion | C5H5- | → | C5H6 | Bicyclo[2.1.0]pent-2-ene |
Bonding changes |
---|
Bond type H-C changed by +1 Bond type C-C changed by +2 Bond type C=C changed by -1 |
composite | G1 | 1280 |
---|---|---|
G2MP2 | 1285 | |
G4 | 1249 |
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 | 1658 | 1309 | 1309 | 1292 | 1353 | 1357 | 1297 | 1325 | 1327 | 1363 | 1304 | 1328 | 1317 | 1295 | 1292 | 1317 | 1298 | |
density functional | BLYP | 1589 | 1321 | 1321 | 1305 | 1337 | 1338 | 1266 | 1294 | 1295 | 1334 | 1302 | 1279 | 1279 | |||||
B1B95 | 1604 | 1331 | 1331 | 1319 | 1352 | 1358 | 1302 | 1325 | 1325 | 1357 | 1327 | 1310 | 1291 | 1292 | 1310 | ||||
B3LYP | 1596 | 1317 | 1317 | 1301 | 1339 | 1341 | 1275 | 1299 | 1300 | 1338 | 1276 | 1306 | 1288 | 1266 | 1267 | 1288 | |||
B3LYPultrafine | 1339 | 1267 | |||||||||||||||||
B3PW91 | 1601 | 1321 | 1321 | 1308 | 1346 | 1348 | 1292 | 1311 | 1312 | 1346 | 1318 | 1302 | 1302 | ||||||
mPW1PW91 | 1604 | 1317 | 1321 | 1308 | 1343 | 1345 | 1289 | 1309 | 1314 | 1348 | 1315 | 1304 | 1304 | ||||||
M06-2X | 1310 | 1335 | |||||||||||||||||
PBEPBE | 1595 | 1323 | 1323 | 1307 | 1342 | 1343 | 1279 | 1304 | 1305 | 1341 | 1311 | 1293 | 1293 | ||||||
PBE1PBE | 1346 | ||||||||||||||||||
HSEh1PBE | 1318 | 1345 | 1289 | 1300 | |||||||||||||||
TPSSh | 1359 | 1304 | 1360 | 1314 | |||||||||||||||
wB97X-D | 1327 | 1353 | 1298 | 1318 | 1299 | 1298 | 1310 | 1294 | |||||||||||
B97D3 | 1327 | 1350 | 1287 | 1313 | 1282 | 1290 | 1302 | 1281 | |||||||||||
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 | 1662 | 1313 | 1313 | 1295 | 1332 | 1347 | 1295 | 1307 | 1332 | 1081 | 1305 | 1283 | 1255 | |||||
MP2=FULL | 1314 | 1314 | 1295 | 1333 | 1348 | 1277 | 1295 | 1308 | 1305 | 1287 | |||||||||
MP3 | 1355 | ||||||||||||||||||
MP3=FULL | 1356 | 1306 | |||||||||||||||||
B2PLYP | 1337 | 1286 | |||||||||||||||||
Configuration interaction | CID | 1356 | |||||||||||||||||
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 | 1346 | 1346 | 1326 | 1360 | 1375 | 1309 | 1326 | 1337 | ||||||||||
Coupled Cluster | CCD | 1347 | 1347 | 1327 | 1361 | 1376 | 1310 | 1326 | 1337 | ||||||||||
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 | 1276 | 1338 | 1263 | 1317 | 1256 | 1256 | 1307 | ||
density functional | B3LYP | 1290 | 1327 | 1267 | 1299 | 1274 | 1275 | 1278 | ||
PBEPBE | 1284 | |||||||||
Moller Plesset perturbation | MP2 | 1280 | 1321 | 1260 | 1288 | 1261 | 1261 | 1272 |