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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 | |
---|---|---|---|---|
thiocyanide anion | SCN- | → | HSCN | thiocyanic acid |
Bonding changes |
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Bond type H-S gained 1 |
composite | G1 | 1312 |
---|---|---|
G2MP2 | 1316 | |
G2 | 1290 | |
G3 | 1288 | |
G3B3 | 1292 | |
G4 | 1295 | |
CBS-Q | 1285 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1794 | 1279 | 1335 | 1264 | 1317 | 1327 | 1305 | 1305 | 1319 | 1337 | 1336 | 1329 | 1305 | 1317 | ||
density functional | BLYP | 1753 | 1316 | 1350 | 1297 | 1328 | 1336 | 1293 | 1301 | 1313 | 1343 | 1345 | 1323 | ||||
B3LYP | 1752 | 1305 | 1344 | 1288 | 1324 | 1332 | 1297 | 1301 | 1313 | 1340 | 1341 | 1323 | 1297 | 1307 | |||
B3LYPultrafine | 1324 | 1307 | |||||||||||||||
B3PW91 | 1743 | 1297 | 1337 | 1285 | 1321 | 1329 | 1301 | 1304 | 1316 | 1338 | 1337 | 1325 | |||||
mPW1PW91 | 1743 | 1294 | 1335 | 1283 | 1320 | 1328 | 1300 | 1304 | 1316 | 1337 | 1336 | 1325 | |||||
M06-2X | 1328 | ||||||||||||||||
PBEPBE | 1739 | 1302 | 1337 | 1287 | 1319 | 1327 | 1291 | 1298 | 1309 | 1335 | 1336 | 1319 | |||||
HSEh1PBE | 1316 | ||||||||||||||||
TPSSh | 1325 | 1304 | 1342 | 1329 | |||||||||||||
wB97X-D | 1339 | 1323 | 1302 | 1318 | 1316 | 1362 | 1327 | 1314 | |||||||||
B97D3 | 1318 | 1338 | 1310 | 1328 | 1322 | 1326 | 1337 | 1321 | |||||||||
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 | ||
Moller Plesset perturbation | MP2 | 1835 | 1309 | 1349 | 1289 | 1319 | 1347 | 1314 | 1299 | 1337 | 1326 | 1347 | 1322 | 1292 | |||
MP2=FULL | 1836 | 1309 | 1349 | 1289 | 1319 | 1348 | 1315 | 1299 | 1338 | 1327 | 1349 | 1325 | |||||
MP3 | 1331 | 1354 | |||||||||||||||
MP3=FULL | 1331 | 1331 | |||||||||||||||
MP4 | 1319 | 1331 | 1350 | ||||||||||||||
B2PLYP | 1322 | ||||||||||||||||
Configuration interaction | CID | 1314 | 1358 | 1295 | 1330 | 1314 | |||||||||||
CISD | 1313 | 1357 | 1294 | 1330 | 1314 | ||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 1323 | 1366 | 1303 | 1336 | 1363 | 1332 | 1318 | 1355 | 1342 | |||||||
QCISD(T) | 1335 | ||||||||||||||||
Coupled Cluster | CCD | 1324 | 1366 | 1304 | 1337 | 1364 | 1334 | 1319 | 1356 | 1342 | |||||||
CCSD | 1336 | ||||||||||||||||
CCSD(T) | 1335 | ||||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1251 | 1309 | 1254 | 1307 | 1262 | 1265 | 1328 | ||
density functional | B3LYP | 1266 | 1307 | 1269 | 1309 | 1277 | 1282 | 1321 | ||
PBEPBE | 1317 | |||||||||
Moller Plesset perturbation | MP2 | 1274 | 1303 | 1273 | 1299 | 1286 | 1288 | 1319 |