Published April 29, 2026
| Version v1.0
Dataset
Open
DIFROZ01
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIFROZ01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(16.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.cgd.6b01620 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.94 |
| E(S2) SA-CASSCF / eV | 5.779 |
| E(T1) SA-CASSCF / eV | 3.567 |
| E(T2) SA-CASSCF / eV | 3.808 |
| f(S1) SA-CASSCF | 0.000112789 |
| f(S2) SA-CASSCF | 0.859924117 |
| E(S1) SC-NEVPT2 / eV | 4.18 |
| E(S2) SC-NEVPT2 / eV | 4.194 |
| E(T1) SC-NEVPT2 / eV | 3.557 |
| E(T2) SC-NEVPT2 / eV | 4.004 |
| f(S1) SC-NEVPT2 | 0.000119652 |
| f(S2) SC-NEVPT2 | 0.623989907 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIFROZ01 |
| SMILES | CNC(=S)NN=C(N)c1ccccn1 |
| InChI | InChI=1S/C8H11N5S/c1-10-8(14)13-12-7(9)6-4-2-3-5-11-6/h2-5H,1H3,(H2,9,12)(H2,10,13,14) |
| Molecular Formula | C8 H11 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIFROZ01&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* |