Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
cylopentadienyl anion | C5H5- | → | C5H6 | 3-Penten-1-yne, (E)- |
Bonding changes |
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Bond type H-C changed by +1 Bond type C-C changed by -1 Bond type C=C changed by -1 Bond type C#C gained 1 |
composite | G4 | 1334 |
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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1707 | 1468 | 1468 | 1452 | 1460 | 1462 | 1407 | 1441 | 1444 | 1473 | 1428 | 1435 | 1435 | 1402 | 1411 | 1435 | |
density functional | BLYP | 1635 | 1453 | 1453 | 1443 | 1437 | 1438 | 1370 | 1412 | 1411 | 1442 | 1401 | ||||||
B1B95 | 1606 | 1415 | 1415 | 1408 | 1395 | 1401 | 1349 | 1380 | 1380 | 1404 | 1369 | 1364 | 1332 | 1347 | 1364 | |||
B3LYP | 1630 | 1441 | 1441 | 1430 | 1426 | 1427 | 1365 | 1403 | 1403 | 1432 | 1384 | 1393 | 1392 | 1355 | 1372 | 1392 | ||
B3LYPultrafine | 1426 | 1372 | ||||||||||||||||
B3PW91 | 1613 | 1414 | 1414 | 1407 | 1402 | 1402 | 1350 | 1379 | 1380 | 1407 | 1372 | 1371 | 1371 | |||||
mPW1PW91 | 1610 | 1403 | 1408 | 1401 | 1391 | 1392 | 1340 | 1369 | 1374 | 1402 | 1362 | 1366 | 1366 | |||||
M06-2X | 1411 | 1394 | ||||||||||||||||
PBEPBE | 1604 | 1408 | 1408 | 1402 | 1394 | 1395 | 1335 | 1370 | 1370 | 1398 | 1362 | 1359 | 1359 | |||||
PBE1PBE | 1387 | |||||||||||||||||
HSEh1PBE | 1404 | 1391 | 1338 | 1360 | ||||||||||||||
TPSSh | 1412 | 1359 | 1418 | 1381 | ||||||||||||||
wB97X-D | 1421 | 1407 | 1355 | 1386 | 1371 | 1355 | 1379 | 1363 | ||||||||||
B97D3 | 1447 | 1434 | 1375 | 1409 | 1379 | 1393 | 1401 | 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 | ||
Moller Plesset perturbation | MP2 | 1787 | 1479 | 1479 | 1460 | 1406 | 1418 | 1370 | 1380 | 1398 | 1374 | 1354 | 1326 | |||||
MP2=FULL | 1405 | 1418 | 1348 | 1368 | 1379 | 1355 | ||||||||||||
MP3 | 1427 | |||||||||||||||||
MP3=FULL | 1426 | 1377 | ||||||||||||||||
B2PLYP | 1422 | 1383 | ||||||||||||||||
Configuration interaction | CID | 1432 | ||||||||||||||||
CISD | 1434 | |||||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 1505 | ||||||||||||||||
Coupled Cluster | CCD | 1439 | ||||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1382 | 1391 | 1408 | 1423 | 1413 | 1413 | 1427 | ||
density functional | B3LYP | 1371 | 1369 | 1379 | 1384 | 1393 | 1393 | 1382 | ||
PBEPBE | 1350 | |||||||||
Moller Plesset perturbation | MP2 | 1398 | 1349 | 1401 | 1350 | 1419 | 1419 | 1342 |