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

SELWOY

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (209.9 MB)

Name Size Download all
md5:95c3d4fca57abdc3d5374f9001c68f87
209.9 MB Download
md5:a53719660a4eafbf190d2008e19b2338
4.6 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1139/cjc-2016-0488 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.161
E(S2) SA-CASSCF / eV 4.611
E(T1) SA-CASSCF / eV 3.21
E(T2) SA-CASSCF / eV 3.292
f(S1) SA-CASSCF 1.55e-05
f(S2) SA-CASSCF 0.509306454
E(S1) SC-NEVPT2 / eV 2.858
E(S2) SC-NEVPT2 / eV 3.073
E(T1) SC-NEVPT2 / eV 2.289
E(T2) SC-NEVPT2 / eV 2.644
f(S1) SC-NEVPT2 1.07e-05
f(S2) SC-NEVPT2 0.339374754

Molecule Identifiers

Property Value
CCDC ID SELWOY
SMILES CCCCC(CC)CN1C(=O)c2ccc3c4c(ccc(C1=O)c24)c1c(c2ccccc2)c(c2ccccc2)c(c2ccccc2)c(c2ccccc2)c31
InChI InChI=1S/C50H41NO2/c1-3-5-18-32(4-2)31-51-49(52)39-29-27-37-45-38(28-30-40(46(39)45)50(51)53)48-44(36-25-16-9-17-26-36)42(34-21-12-7-13-22-34)41(33-19-10-6-11-20-33)43(47(37)48)35-23-14-8-15-24-35/h6-17,19-30,32H,3-5,18,31H2,1-2H3
Molecular Formula C50 H41 N1 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SELWOY&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*