Published April 29, 2026
| Version v1.0
Dataset
Open
CANMAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CANMAF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(00)88088-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.191 |
| E(S2) SA-CASSCF / eV | 5.044 |
| E(T1) SA-CASSCF / eV | 2.091 |
| E(T2) SA-CASSCF / eV | 3.157 |
| f(S1) SA-CASSCF | 0.003613332 |
| f(S2) SA-CASSCF | 0.260445989 |
| E(S1) SC-NEVPT2 / eV | 3.609 |
| E(S2) SC-NEVPT2 / eV | 4.311 |
| E(T1) SC-NEVPT2 / eV | 2.057 |
| E(T2) SC-NEVPT2 / eV | 3.119 |
| f(S1) SC-NEVPT2 | 0.003110981 |
| f(S2) SC-NEVPT2 | 0.222596991 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CANMAF |
| SMILES | COC(=O)C1(C)CC2C3(C)CCC4(C)C(=CC=C5C(=C(O)C(=O)C=C45)C)C3=C(C)CC2(C)C(=O)C1O |
| InChI | InChI=1S/C30H36O6/c1-15-13-29(5)21(14-30(6,26(35)36-7)25(34)24(29)33)28(4)11-10-27(3)18(22(15)28)9-8-17-16(2)23(32)20(31)12-19(17)27/h8-9,12,21,25,32,34H,10-11,13-14H2,1-7H3 |
| Molecular Formula | C30 H36 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CANMAF&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* |