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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 | |
---|---|---|---|---|
selenium monohydride anion | HSe- | → | H2Se | Hydrogen selenide |
Bonding changes |
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Bond type H-Se changed by +1 |
semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G2 | 1401 |
G3 | 1398 | |
G3B3 | 1400 | |
G3MP2 | 1402 | |
G4 | 1402 | |
CBS-Q | 1399 |
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 | 1868 | 1441 | 1489 | 1429 | 1468 | 1481 | 1424 | 1427 | 1437 | 1421 | 1437 | 1467 | 1437 | 1429 | 1415 | 1421 | 1408 | 1415 | 1421 | |
density functional | LSDA | 1865 | 836 | 1490 | 1444 | 1466 | 1476 | 1404 | 1414 | 1420 | 1475 | 1459 | 1417 | 1393 | 1398 | ||||||
BLYP | 1901 | 1494 | 1521 | 1479 | 1497 | 1507 | 1424 | 1443 | 1449 | 1507 | 1419 | 1443 | 1490 | 1444 | 1413 | 1419 | 1413 | 1419 | |||
B1B95 | 1870 | 913 | 1509 | 1463 | 1475 | 1499 | 1433 | 1459 | 1449 | 1498 | 1429 | 1446 | 1482 | 1440 | 1415 | 1421 | 1422 | 1429 | |||
B3LYP | 1886 | 1481 | 1512 | 1467 | 1490 | 1501 | 1428 | 1439 | 1446 | 1500 | 1423 | 1442 | 1484 | 1443 | 1433 | 1417 | 1423 | 1424 | 1416 | 1422 | |
B3LYPultrafine | 1481 | 1490 | 1501 | 1428 | 1439 | 1500 | 1423 | 1442 | 1484 | 1443 | 1417 | 1423 | 1416 | 1422 | |||||||
B3PW91 | 1879 | 1472 | 1507 | 1461 | 1487 | 1498 | 1435 | 1443 | 1449 | 1497 | 1431 | 1446 | 1481 | 1447 | 1425 | 1431 | 1425 | 1431 | |||
mPW1PW91 | 1876 | 1469 | 1505 | 1458 | 1485 | 1496 | 1434 | 1442 | 1449 | 1495 | 1430 | 1445 | 1480 | 1446 | 1424 | 1430 | 1423 | 1429 | |||
M06-2X | 1861 | 1459 | 1497 | 1437 | 1464 | 1475 | 1416 | 1419 | 1425 | 1474 | 1425 | 1456 | 1427 | 1404 | 1410 | 1405 | 1411 | ||||
PBEPBE | 1890 | 1480 | 1511 | 1468 | 1490 | 1479 | 1426 | 1441 | 1447 | 1499 | 1421 | 1442 | 1483 | 1443 | 1416 | 1421 | 1415 | 1420 | |||
PBEPBEultrafine | 1480 | 1490 | 1500 | 1426 | 1441 | 1499 | 1421 | 1442 | 1483 | 1443 | 1416 | 1421 | 1415 | 1420 | |||||||
PBE1PBE | 1875 | 1502 | 1502 | 1455 | 1482 | 1482 | 1430 | 1438 | 1445 | 1493 | 1425 | 1442 | 1477 | 1443 | 1420 | 1425 | 1420 | 1425 | |||
HSEh1PBE | 1875 | 1467 | 1503 | 1456 | 1483 | 1494 | 1429 | 1437 | 1444 | 1493 | 1424 | 1441 | 1477 | 1442 | 1419 | 1424 | 1419 | 1424 | |||
TPSSh | 1887 | 1475 | 1510 | 1465 | 1490 | 1501 | 1439 | 1447 | 1454 | 1501 | 1435 | 1450 | 1486 | 1451 | 1444 | 1429 | 1434 | 1435 | 1429 | 1434 | |
wB97X-D | 1881 | 1468 | 1506 | 1460 | 1487 | 1498 | 1435 | 1443 | 1450 | 1498 | 1431 | 1447 | -4231 | 1448 | 1439 | 1424 | 1431 | 1432 | 1424 | 1431 | |
B97D3 | 1894 | 1499 | 1528 | 1486 | 1506 | 1516 | 1441 | 1455 | 1461 | 1515 | 1436 | 1456 | 1499 | 1457 | 1447 | 1430 | 1436 | 1437 | 1430 | 1435 | |
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 | 1902 | 1473 | 1490 | 1457 | 1466 | 1493 | 1422 | 1449 | 1481 | 1415 | 1452 | 1489 | 1447 | 1432 | 1414 | 1423 | 1423 | 1414 | ||
MP2=FULL | 1903 | 1473 | 1491 | 1458 | 1466 | 1495 | 1430 | 1421 | 1450 | 1485 | 1416 | 1453 | 1490 | 1453 | 1435 | 1416 | 1432 | 1414 | 1416 | 1434 | |
MP3 | 1474 | 1501 | 1423 | 1463 | 1500 | 1455 | 1425 | 1433 | |||||||||||||
MP3=FULL | 1482 | 1500 | 1467 | 1475 | 1504 | 1440 | 1431 | 1461 | 1492 | 1426 | 1464 | 1501 | 1460 | 1427 | 1440 | 1427 | 1442 | ||||
MP4 | 1486 | 1478 | 1462 | 1423 | 1465 | 1504 | 1456 | 1426 | 1431 | 1426 | 1432 | ||||||||||
MP4=FULL | 1486 | 1480 | 1464 | 1425 | 1506 | 1462 | 1429 | 1439 | 1428 | ||||||||||||
B2PLYP | 1887 | 1475 | 1504 | 1461 | 1480 | 1497 | 1427 | 1433 | 1446 | 1492 | 1419 | 1445 | 1484 | 1443 | 1415 | 1421 | 1414 | 1421 | |||
B2PLYP=FULL | 1888 | 1475 | 1504 | 1462 | 1481 | 1497 | 1428 | 1433 | 1447 | 1493 | 1420 | 1445 | 1485 | 1445 | 1416 | 1424 | 1415 | 1424 | |||
B2PLYP=FULLultrafine | 1888 | 1475 | 1504 | 1461 | 1497 | 1428 | 1433 | 1447 | 1493 | 1420 | 1445 | 1416 | 1415 | 1424 | |||||||
Configuration interaction | CID | 1484 | 1501 | 1468 | 1477 | 1434 | 1428 | 1499 | 1457 | 1429 | 1438 | ||||||||||
CISD | 1485 | 1502 | 1469 | 1478 | 1435 | 1429 | 1500 | 1457 | 1430 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1488 | 1504 | 1471 | 1479 | 1505 | 1441 | 1435 | 1463 | 1491 | 1428 | 1466 | 1503 | 1458 | 1429 | 1436 | 1429 | 1437 | |||
QCISD(T) | 1480 | 1436 | 1425 | 1467 | 1505 | 1458 | 1428 | 1433 | 1427 | 1434 | |||||||||||
QCISD(T)=FULL | 1481 | 1444 | 1427 | 1507 | 1463 | 1444 | 1430 | 1441 | 1438 | 1430 | 1443 | ||||||||||
Coupled Cluster | CCD | 1487 | 1503 | 1470 | 1478 | 1504 | 1441 | 1434 | 1462 | 1490 | 1427 | 1465 | 1502 | 1457 | 1429 | 1435 | 1429 | 1436 | |||
CCSD | 1479 | 1505 | 1441 | 1435 | 1463 | 1491 | 1428 | 1466 | 1503 | 1458 | 1443 | 1429 | 1436 | 1436 | 1429 | 1437 | |||||
CCSD=FULL | 1480 | 1495 | 1430 | 1467 | 1505 | 1464 | 1446 | 1431 | 1445 | 1431 | 1447 | ||||||||||
CCSD(T) | 1480 | 1506 | 1441 | 1436 | 1464 | 1490 | 1425 | 1467 | 1505 | 1458 | 1440 | 1428 | 1433 | 1433 | 1428 | 1434 | |||||
CCSD(T)=FULL | 65362 | 1427 | 1468 | 1507 | 1463 | 1444 | 1430 | 1441 | 1438 | 1430 | 1443 | ||||||||||
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 | 1381 | 1385 | 1417 | 1375 | 1442 | 1439 | |||
density functional | LSDA | 1424 | ||||||||
BLYP | 1453 | 1446 | ||||||||
B1B95 | 1454 | 1449 | ||||||||
B3LYP | 1404 | 1406 | 1445 | 1390 | 1451 | 1445 | ||||
B3LYPultrafine | 1451 | 1445 | ||||||||
B3PW91 | 1453 | 1449 | ||||||||
mPW1PW91 | 1453 | 1448 | ||||||||
M06-2X | 1433 | 1428 | ||||||||
PBEPBE | 1451 | 1445 | ||||||||
PBEPBEultrafine | 1451 | 1445 | ||||||||
PBE1PBE | 1449 | 1445 | ||||||||
HSEh1PBE | 1448 | 1444 | ||||||||
TPSSh | 1457 | 1453 | ||||||||
wB97X-D | 1404 | 1406 | 1438 | 1394 | 1455 | 1450 | ||||
B97D3 | 1464 | 1459 | ||||||||
Moller Plesset perturbation | MP2 | 1403 | 1407 | 1452 | 1395 | 1453 | 1445 | |||
MP2=FULL | 1457 | 1449 | ||||||||
MP3 | 1461 | 1454 | ||||||||
MP3=FULL | 1465 | 1457 | ||||||||
MP4 | 1462 | 1455 | ||||||||
MP4=FULL | 1466 | 1458 | ||||||||
B2PLYP | 1450 | 1444 | ||||||||
B2PLYP=FULL | 1451 | 1445 | ||||||||
B2PLYP=FULLultrafine | 1451 | 1445 | ||||||||
Configuration interaction | CID | 1462 | 1456 | |||||||
CISD | 1463 | 1457 | ||||||||
Quadratic configuration interaction | QCISD | 1464 | 1457 | |||||||
QCISD(T) | 1463 | 1456 | ||||||||
QCISD(T)=FULL | 1467 | 1460 | ||||||||
Coupled Cluster | CCD | 1463 | 1456 | |||||||
CCSD | 1464 | 1457 | ||||||||
CCSD=FULL | 1468 | 1461 | ||||||||
CCSD(T) | 1463 | 1456 | ||||||||
CCSD(T)=FULL | 1467 | 1460 |