Published April 29, 2026
| Version v1.0
Dataset
Open
ZZZIAE01
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZZZIAE01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(97.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(00)00979-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.713 |
| E(S2) SA-CASSCF / eV | 5.968 |
| E(T1) SA-CASSCF / eV | 2.294 |
| E(T2) SA-CASSCF / eV | 3.595 |
| f(S1) SA-CASSCF | 9.52e-05 |
| f(S2) SA-CASSCF | 1.332535423 |
| E(S1) SC-NEVPT2 / eV | 4.426 |
| E(S2) SC-NEVPT2 / eV | 4.546 |
| E(T1) SC-NEVPT2 / eV | 2.23 |
| E(T2) SC-NEVPT2 / eV | 3.501 |
| f(S1) SC-NEVPT2 | 8.94e-05 |
| f(S2) SC-NEVPT2 | 1.015085709 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZZZIAE01 |
| SMILES | COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O |
| InChI | InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28) |
| Molecular Formula | C26 H34 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZZZIAE01&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* |