Published April 29, 2026
| Version v1.0
Dataset
Open
VEMFIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEMFIC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(99)00867-4 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.824 |
| E(S2) SA-CASSCF / eV | 6.946 |
| E(T1) SA-CASSCF / eV | 3.786 |
| E(T2) SA-CASSCF / eV | 4.208 |
| f(S1) SA-CASSCF | 0.013436395 |
| f(S2) SA-CASSCF | 0.494816662 |
| E(S1) SC-NEVPT2 / eV | 4.804 |
| E(S2) SC-NEVPT2 / eV | 5.073 |
| E(T1) SC-NEVPT2 / eV | 3.9 |
| E(T2) SC-NEVPT2 / eV | 4.311 |
| f(S1) SC-NEVPT2 | 0.014131217 |
| f(S2) SC-NEVPT2 | 0.342235661 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEMFIC |
| SMILES | COC(=O)C1(C)NC(C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(OC)cc2)C2C1C(=O)N(C)C2=O |
| InChI | InChI=1S/C28H26N4O8/c1-28(27(38)40-4)18-17(24(35)30(2)25(18)36)19(29-28)20-21(26(37)31(20)13-9-11-14(39-3)12-10-13)32-22(33)15-7-5-6-8-16(15)23(32)34/h5-12,17-21,29H,1-4H3 |
| Molecular Formula | C28 H26 N4 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEMFIC&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* |