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 | |
---|---|---|---|---|
carbon monoxide anion | CO- | → | COH | Hydroxymethylidyne |
Bonding changes |
---|
Bond type C#O lost 1 Bond type C-O gained 1 Bond type H-O gained 1 |
composite | G2 | 1323 |
---|---|---|
G3 | 1326 | |
G3B3 | 1331 | |
G4 | 1315 | |
CBS-Q | 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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1943 | 1508 | 1508 | 1456 | 1469 | 1486 | 1389 | 1438 | 1457 | 1486 | 1389 | 1419 | 1470 | 1441 | 1425 | 1383 | 1368 | 1349 | 1401 | 1248 |
ROHF | 1509 | 1509 | 1458 | 1469 | 1486 | 1365 | 1437 | 1456 | 1381 | 1417 | 1470 | 1440 | 1424 | 1374 | 1355 | 1336 | 1228 | 1234 | |||
density functional | BLYP | 1903 | 1505 | 1505 | 1446 | 1464 | 1476 | 1323 | 1418 | 1431 | 1475 | 1327 | 1376 | 1458 | 1407 | 1319 | 1311 | 1246 | 1237 | ||
B1B95 | 1881 | 1485 | 1485 | 1434 | 1452 | 1452 | 1340 | 1413 | 1429 | 1466 | 1343 | 1383 | 1449 | 1411 | 1335 | 1327 | 1244 | 1248 | |||
B3LYP | 1894 | 1493 | 1493 | 1439 | 1457 | 1471 | 1338 | 1414 | 1430 | 1470 | 1340 | 1380 | 1453 | 1408 | 1388 | 1333 | 1326 | 1317 | 1265 | 1256 | |
B3LYPultrafine | 1493 | 1457 | 1471 | 1338 | 1414 | 1340 | 1379 | 1453 | 1408 | 1333 | 1326 | 1265 | 1256 | ||||||||
B3PW91 | 1888 | 1487 | 1487 | 1436 | 1455 | 1469 | 1345 | 1414 | 1430 | 1469 | 1347 | 1386 | 1452 | 1412 | 1340 | 1333 | 1269 | 1260 | |||
mPW1PW91 | 1888 | 1486 | 1486 | 1436 | 1455 | 1469 | 1348 | 1415 | 1432 | 1469 | 1350 | 1388 | 1452 | 1414 | 1344 | 1337 | 1265 | 1263 | |||
M06-2X | 1887 | 1478 | 1478 | 1428 | 1444 | 1458 | 1339 | 1402 | 1418 | 1457 | 1373 | 1440 | 1398 | 1334 | 1329 | 1258 | 1249 | ||||
PBEPBE | 1893 | 1493 | 1493 | 1437 | 1456 | 1469 | 1324 | 1413 | 1428 | 1469 | 1327 | 1376 | 1451 | 1406 | 1319 | 1311 | 1246 | 1238 | |||
PBEPBEultrafine | 1493 | 1456 | 1469 | 1324 | 1413 | 1327 | 1376 | 1451 | 1406 | 1319 | 1311 | 1246 | 1238 | ||||||||
PBE1PBE | 1888 | 1484 | 1484 | 1433 | 1452 | 1452 | 1343 | 1412 | 1429 | 1467 | 1345 | 1384 | 1449 | 1411 | 1338 | 1331 | 1259 | 1257 | |||
HSEh1PBE | 1889 | 1485 | 1485 | 1434 | 1452 | 1467 | 1342 | 1412 | 1429 | 1467 | 1344 | 1383 | 1450 | 1410 | 1338 | 1330 | 1263 | 1254 | |||
TPSSh | 1895 | 1493 | 1493 | 1441 | 1458 | 1471 | 1349 | 1418 | 1434 | 1471 | 1351 | 1390 | 1455 | 1415 | 1398 | 1344 | 1337 | 1326 | 1272 | 1468 | |
wB97X-D | 1889 | 1484 | 1484 | 1435 | 1453 | 1467 | 1351 | 1413 | 1430 | 1467 | 1353 | 1385 | 1356 | 1412 | 1394 | 1348 | 1343 | 1336 | 1264 | 1257 | |
B97D3 | 1900 | 1502 | 1502 | 1452 | 1470 | 1483 | 1354 | 1428 | 1444 | 1482 | 1356 | 1396 | 1466 | 1424 | 1404 | 1348 | 1339 | 1326 | 1260 | ||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1926 | 1479 | 1479 | 1418 | 1432 | 1460 | 1334 | 1394 | 1429 | 1447 | 1327 | 1379 | 1444 | 1398 | 1373 | 1324 | 1321 | 1229 | ||
MP2=FULL | 1926 | 1480 | 1480 | 1418 | 1431 | 1460 | 1333 | 1394 | 1429 | 1447 | 1327 | 1379 | 1444 | 1399 | 1374 | 1324 | 1321 | 1311 | 1231 | 1229 | |
ROMP2 | 1912 | 1475 | 1475 | 1415 | 1429 | 1457 | 1331 | 1391 | 1426 | 1444 | 1325 | 1376 | 1441 | 1395 | 1320 | 1210 | 1231 | ||||
MP3 | 1452 | 1507 | 1357 | 1406 | 1466 | 1421 | 1266 | 1264 | |||||||||||||
MP3=FULL | 1501 | 1501 | 1442 | 1452 | 1481 | 1364 | 1417 | 1452 | 1466 | 1357 | 1406 | 1466 | 1423 | 1353 | 1350 | 1263 | |||||
MP4 | 1491 | 1442 | 1440 | 1335 | 1389 | 1456 | 1407 | 1334 | 1330 | 1242 | |||||||||||
MP4=FULL | 1491 | 1442 | 1440 | 1335 | 1457 | 1408 | 1334 | 1330 | 1241 | ||||||||||||
B2PLYP | 1898 | 1486 | 1486 | 1429 | 1447 | 1465 | 1337 | 1406 | 1428 | 1461 | 1336 | 1378 | 1448 | 1404 | 1331 | 1325 | 1245 | 1249 | |||
B2PLYP=FULL | 1899 | 1486 | 1486 | 1429 | 1447 | 1465 | 1337 | 1406 | 1428 | 1461 | 1336 | 1378 | 1448 | 1404 | 1331 | 1325 | 1245 | 1249 | |||
B2PLYP=FULLultrafine | 1899 | 1486 | 1486 | 1429 | 1465 | 1337 | 1406 | 1428 | 1461 | 1336 | 1378 | 1331 | 1245 | 1249 | |||||||
Configuration interaction | CID | 1505 | 1505 | 1446 | 1456 | 1422 | 1366 | ||||||||||||||
CISD | 1504 | 1504 | 1444 | 1456 | 1421 | 1365 | 1259 | ||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1503 | 1503 | 1441 | 1454 | 1482 | 1359 | 1418 | 1452 | 1467 | 1356 | 1404 | 1467 | 1351 | 1349 | 1262 | |||||
QCISD(T) | 1451 | 1414 | 1347 | 1399 | 1465 | 1417 | 1344 | 1341 | 1258 | ||||||||||||
QCISD(T)=FULL | 1451 | 1353 | 1347 | 1465 | 1418 | 1391 | 1344 | 1342 | 1333 | 1257 | |||||||||||
QCISD(TQ) | 1453 | 1357 | 1351 | 1467 | 1419 | 1347 | 1261 | ||||||||||||||
QCISD(TQ)=FULL | 1453 | 1356 | 1350 | 1467 | 1420 | 1394 | 1347 | ||||||||||||||
Coupled Cluster | CCD | 1505 | 1505 | 1445 | 1456 | 1484 | 1365 | 1420 | 1454 | 1469 | 1359 | 1407 | 1468 | 1423 | 1355 | 1353 | 1263 | ||||
CCSD | 1456 | 1469 | 1358 | 1406 | 1468 | 1423 | 1399 | 1353 | 1351 | 1264 | |||||||||||
CCSD=FULL | 1455 | 1469 | 1357 | 1405 | 1468 | 1424 | 1399 | 1353 | 1352 | 1342 | 1263 | ||||||||||
CCSD(T) | 1452 | 1481 | 1354 | 1415 | 1450 | 1464 | 1348 | 1400 | 1466 | 1417 | 1392 | 1345 | 1341 | 1258 | |||||||
CCSD(T)=FULL | 1452 | 1347 | 1400 | 1466 | 1418 | 1392 | 1345 | 1342 | 1333 | 1257 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1412 | 1422 | 1411 | 1419 | 1424 | 1424 | 1424 | ||
density functional | B3LYP | 1392 | 1406 | 1389 | 1401 | 1399 | 1399 | 1386 | ||
PBEPBE | 1382 | |||||||||
wB97X-D | 1389 | 1405 | 1385 | 1399 | 1399 | 1399 | ||||
Moller Plesset perturbation | MP2 | 1365 | 1376 | 1359 | 1370 | 1374 | 1373 | 1376 |