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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 | |
---|---|---|---|---|
mercapto anion | HS- | → | H2S | Hydrogen sulfide |
Bonding changes |
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Bond type H-S changed by +1 |
composite | G2 | 1441 |
---|---|---|
G3 | 1438 | |
G3B3 | 1440 | |
G3MP2 | 1439 | |
G4 | 1447 | |
CBS-Q | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2085 | 1435 | 1494 | 1423 | 1481 | 1491 | 1457 | 1450 | 1463 | 1501 | 1471 | 1485 | 1515 | 1493 | 1482 | 1457 | 1468 | 1470 | 1497 | 1468 |
density functional | LSDA | 2086 | 1451 | 1489 | 1434 | 1471 | 1478 | 1426 | 1423 | 1432 | 1486 | 1460 | 1504 | 1466 | 1426 | 1434 | |||||
BLYP | 2110 | 1483 | 1520 | 1465 | 1501 | 1508 | 1448 | 1448 | 1457 | 1514 | 1458 | 1488 | 1532 | 1495 | 1445 | 1454 | |||||
B1B95 | 2082 | 1510 | 1453 | 1496 | 1487 | 1459 | 1456 | 1466 | 1510 | 1470 | 1491 | 1525 | 1498 | 1457 | 1467 | ||||||
B3LYP | 2097 | 1472 | 1514 | 1455 | 1496 | 1504 | 1453 | 1450 | 1460 | 1511 | 1464 | 1488 | 1527 | 1494 | 1480 | 1451 | 1460 | 1462 | 1497 | ||
B3LYPultrafine | 1472 | 1496 | 1504 | 1453 | 1450 | 1511 | 1464 | 1488 | 1527 | 1494 | 1451 | 1460 | |||||||||
B3PW91 | 2092 | 1466 | 1508 | 1453 | 1495 | 1503 | 1461 | 1457 | 1467 | 1510 | 1472 | 1491 | 1525 | 1497 | 1460 | 1469 | |||||
mPW1PW91 | 2089 | 1463 | 1507 | 1451 | 1493 | 1501 | 1460 | 1457 | 1467 | 1509 | 1472 | 1490 | 1524 | 1497 | 1459 | 1468 | |||||
M06-2X | 2077 | 1454 | 1500 | 1436 | 1482 | 1489 | 1448 | 1443 | 1452 | 1496 | 1476 | 1513 | 1483 | 1449 | 1456 | ||||||
PBEPBE | 2104 | 1473 | 1511 | 1457 | 1494 | 1502 | 1450 | 1449 | 1459 | 1508 | 1460 | 1487 | 1525 | 1493 | 1449 | 1456 | |||||
PBEPBEultrafine | 1473 | 1494 | 1502 | 1450 | 1449 | 1508 | 1460 | 1487 | 1525 | 1493 | 1448 | 1456 | |||||||||
PBE1PBE | 2090 | 1504 | 1447 | 1490 | 1490 | 1456 | 1452 | 1462 | 1505 | 1467 | 1487 | 1521 | 1493 | 1455 | 1464 | ||||||
HSEh1PBE | 2091 | 1461 | 1505 | 1448 | 1490 | 1498 | 1456 | 1451 | 1462 | 1506 | 1467 | 1486 | 1521 | 1493 | 1454 | 1463 | |||||
TPSSh | 2098 | 1469 | 1512 | 1457 | 1498 | 1506 | 1464 | 1461 | 1471 | 1513 | 1475 | 1494 | 1528 | 1500 | 1489 | 1462 | 1471 | 1473 | |||
wB97X-D | 2091 | 1463 | 1507 | 1450 | 1493 | 1501 | 1458 | 1455 | 1465 | 1508 | 1470 | 1489 | 1507 | 1496 | 1483 | 1456 | 1467 | 1469 | |||
B97D3 | 2098 | 1488 | 1527 | 1474 | 1512 | 1519 | 1467 | 1465 | 1475 | 1525 | 1476 | 1502 | 1541 | 1508 | 1494 | 1464 | 1473 | 1474 | |||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1495 | 1481 | ||||||||||||||||||
MP2=FULL | 1501 | ||||||||||||||||||||
MP3 | 1501 | 1527 | 1518 | 1545 | 1502 | ||||||||||||||||
MP3=FULL | 1469 | 1520 | 1450 | 1501 | 1529 | 1485 | 1462 | 1498 | 1508 | 1519 | 1547 | 1506 | 1460 | 1471 | |||||||
MP4 | 1472 | 1503 | 1498 | 1520 | 1549 | 1503 | 1458 | 1464 | |||||||||||||
MP4=FULL | 1472 | 1503 | 1499 | 1551 | 1507 | 1460 | 1469 | ||||||||||||||
B2PLYP | 1458 | ||||||||||||||||||||
Configuration interaction | CID | 1471 | 1521 | 1452 | 1502 | 1465 | 1505 | ||||||||||||||
CISD | 1521 | 1452 | 1502 | 1465 | 1506 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1473 | 6086 | 1453 | 1504 | 1530 | 1485 | 1466 | 1499 | 1509 | 1520 | 1548 | 1505 | 1461 | 1470 | ||||||
QCISD(T) | 1505 | 1465 | 1521 | 1550 | 1505 | 1459 | 1465 | ||||||||||||||
QCISD(T)=FULL | 1505 | 1485 | 1552 | 1509 | 1485 | 1462 | 1471 | 1467 | |||||||||||||
QCISD(TQ) | 1505 | 1484 | 1551 | 1505 | 1483 | 1460 | 1466 | 1465 | |||||||||||||
QCISD(TQ)=FULL | 1505 | 1485 | 1552 | 1509 | 1485 | 1462 | 1472 | ||||||||||||||
Coupled Cluster | CCD | 1473 | 1523 | 1453 | 1504 | 1529 | 1486 | 1465 | 1499 | 1509 | 1520 | 1548 | 1505 | 1461 | 1469 | ||||||
CCSD | 1504 | 1509 | 1520 | 1548 | 1505 | 1470 | 1469 | ||||||||||||||
CCSD=FULL | 1504 | 1511 | 1521 | 1550 | 1509 | 1488 | 1464 | 1476 | 1472 | ||||||||||||
CCSD(T) | 1505 | 1531 | 1484 | 1465 | 1499 | 1521 | 1550 | 1505 | 1483 | 1460 | 1466 | 1464 | 1508 | ||||||||
CCSD(T)=FULL | 1505 | 1522 | 1552 | 1509 | 1485 | 1462 | 1471 | 1467 | |||||||||||||
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 | 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 | 1417 | 1476 | 1415 | 1470 | 1445 | 1455 | 1496 | ||
density functional | BLYP | 1497 | ||||||||
B1B95 | 1500 | |||||||||
B3LYP | 1439 | 1481 | 1438 | 1479 | 1472 | 1487 | 1497 | |||
B3LYPultrafine | 1497 | |||||||||
B3PW91 | 1500 | |||||||||
mPW1PW91 | 1500 | |||||||||
M06-2X | 1485 | |||||||||
PBEPBE | 1495 | |||||||||
PBEPBEultrafine | 1495 | |||||||||
PBE1PBE | 1496 | |||||||||
HSEh1PBE | 1496 | |||||||||
TPSSh | 1503 | |||||||||
wB97X-D | 1439 | 1484 | 1438 | 1479 | 1466 | 1478 | 1499 | |||
B97D3 | 1511 |