Published April 29, 2026
| Version v1.0
Dataset
Open
NARZUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of NARZUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1371/journal.pbio.2001882 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.708 |
| E(S2) SA-CASSCF / eV | 6.588 |
| E(T1) SA-CASSCF / eV | 3.798 |
| E(T2) SA-CASSCF / eV | 4.564 |
| f(S1) SA-CASSCF | 0.403504947 |
| f(S2) SA-CASSCF | 0.835499378 |
| E(S1) SC-NEVPT2 / eV | 4.234 |
| E(S2) SC-NEVPT2 / eV | 4.757 |
| E(T1) SC-NEVPT2 / eV | 3.861 |
| E(T2) SC-NEVPT2 / eV | 4.075 |
| f(S1) SC-NEVPT2 | 0.299248204 |
| f(S2) SC-NEVPT2 | 0.60326716 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NARZUE |
| SMILES | Clc1cccnc1N(C1CCCNC1)C(=O)c1ccc(cc1)N1N=Nc2cccnc12 |
| InChI | InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2 |
| Molecular Formula | C22 H20 Cl1 N7 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NARZUE&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* |