Published April 29, 2026
| Version v1.0
Dataset
Open
AMETSL01
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMETSL01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f7d4ca54c1321b8fb581bde4f5ded61a
|
6.0 MB | Download |
|
md5:5b891b6c2e6846d499231caaa4feed7d
|
747 Bytes | Download |
Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 8.415 |
| E(S2) SA-CASSCF / eV | 10.172 |
| E(T1) SA-CASSCF / eV | 8.033 |
| E(T2) SA-CASSCF / eV | 9.635 |
| f(S1) SA-CASSCF | 0.043061994 |
| f(S2) SA-CASSCF | 0.06420348 |
| E(S1) SC-NEVPT2 / eV | 7.709 |
| E(S2) SC-NEVPT2 / eV | 9.752 |
| E(T1) SC-NEVPT2 / eV | 7.395 |
| E(T2) SC-NEVPT2 / eV | 9.457 |
| f(S1) SC-NEVPT2 | 0.039449172 |
| f(S2) SC-NEVPT2 | 0.06154983 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMETSL01 |
| SMILES | NH3+ CCOS(=O)(=O)O- |
| InChI | InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6) |
| Molecular Formula | C2 H7 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMETSL01&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |