BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

FIFKUA

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of FIFKUA. Full dataset available here: BenchmarkSet1500.csv.

Files

Files (89.6 MB)

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md5:291d25a8a8c01479b47a88647729cd53
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Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.949
E(S2) SA-CASSCF / eV 5.944
E(T1) SA-CASSCF / eV 3.312
E(T2) SA-CASSCF / eV 3.348
f(S1) SA-CASSCF 0.000782924
f(S2) SA-CASSCF 0.794421416
E(S1) SC-NEVPT2 / eV 2.756
E(S2) SC-NEVPT2 / eV 4.349
E(T1) SC-NEVPT2 / eV 2.759
E(T2) SC-NEVPT2 / eV 3.328
f(S1) SC-NEVPT2 0.000546425
f(S2) SC-NEVPT2 0.58126123

Molecule Identifiers

Property Value
CCDC ID FIFKUA
SMILES CCOC(=O)C(=C(C#N)C#N)C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N
InChI InChI=1S/C29H20N5O2P/c1-2-36-29(35)27(22(18-30)19-31)28(23(20-32)21-33)34-37(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17H,2H2,1H3
Molecular Formula C29 H20 N5 O2 P1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIFKUA&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*