Published April 29, 2026
| Version v1.0
Dataset
Open
BAGSAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of BAGSAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.9 MB)
| Name | Size | Download all |
|---|---|---|
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md5:36b2a657240e7a6fd1ad4666288de2b7
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11.9 MB | Download |
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md5:d56027013fb142ce9bc3ea9db306f56f
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990 Bytes | Download |
Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.219 |
| E(S2) SA-CASSCF / eV | 5.954 |
| E(T1) SA-CASSCF / eV | 3.065 |
| E(T2) SA-CASSCF / eV | 4.473 |
| f(S1) SA-CASSCF | 0.011544832 |
| f(S2) SA-CASSCF | 0.027147847 |
| E(S1) SC-NEVPT2 / eV | 5.026 |
| E(S2) SC-NEVPT2 / eV | 5.718 |
| E(T1) SC-NEVPT2 / eV | 3.276 |
| E(T2) SC-NEVPT2 / eV | 4.366 |
| f(S1) SC-NEVPT2 | 0.011117361 |
| f(S2) SC-NEVPT2 | 0.026070323 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BAGSAD |
| SMILES | CON=C(C(=O)O- )C1=CSC(=NH+ 1)N |
| InChI | InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11) |
| Molecular Formula | C6 H7 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BAGSAD&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* |