cMOF Evidence Base
Spectroscopy — Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60

Measurement evidence

Spectroscopy

Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60 · Granados-Tavera K., Montenegro-Pohlhammer N., Cardenas-Jiron G. · Surfaces and Interfaces · 2023 · 103002

16 measurement groups · 157 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

1@C60 · Model

MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions

Context
computational model
Measurement source
7 · 3.3 Electronic Absorption Properties · Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
oscillator strength, state 10.0023——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 120.1537——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 2260.7103——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 282.9871——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 30.0097——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 3701.8693——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 50.0218——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 60.0723——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 80.0097——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 12000 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 121522 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 226448 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 28870 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 31925 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 370395 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 51857 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 61848 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 81784 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

2@C60 · Model

MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions

Context
computational model
Measurement source
7 · 3.3 Electronic Absorption Properties · Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
oscillator strength, state 10.0049——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 110.0147——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 2081.6025——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 283.6103——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 30.005——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 3501.36——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 60.0218——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 70.0136——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 11196 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 111107 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 208440 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 28722 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 31174 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 350395 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 61139 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 71135 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

3@C60 · Model

MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions

Context
computational model
Measurement source
7 · 3.3 Electronic Absorption Properties · Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
oscillator strength, state 10.0012——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 1731.7105——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 20.0011——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 250.1163——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 283.208——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 30.0147——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 3061.8852——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 60.0243——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 11056 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 173445 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 21045 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 25707 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 28690 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 31039 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 306404 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 61024 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

4@C60 · Model

MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions

Context
computational model
Measurement source
7 · 3.3 Electronic Absorption Properties · Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
oscillator strength, state 10.0008——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 140.2273——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 1552.2631——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 160.1106——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 1602.3328——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 180.1561——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 30.0025——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 40.049——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 490.1471——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 1754 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 14715 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 155519 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 16691 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 160518 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 18687 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 3740 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 4730 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 49626 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

5@C60 · Model

MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions

Context
computational model
Measurement source
7 · 3.3 Electronic Absorption Properties · Table 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
oscillator strength, state 10.0001——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 100.0205——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 20.0082——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 2081.2052——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 282.6075——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 3462.2285——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 40.0399——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 60.0284——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
oscillator strength, state 80.0378——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 12139 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 101876 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 22064 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 208468 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 28889 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 346413 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 42015 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 61952 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3
excitation wavelength, state 81910 nm——Table
Exact Reported		7 · 3.3 Electronic Absorption Properties · Table 3

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

1 · Model

MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5-6 · Supporting Information · Table 3S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
no-fullerene cluster oscillator strength, state 140.0005——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 163.3093——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 942.9942——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 14890 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 16897 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 94448 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

2 · Model

MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5-6 · Supporting Information · Table 3S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
no-fullerene cluster oscillator strength, state 150.0002——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 163.8965——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 1605.5996——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 782.1871——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 15724 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 16714 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 160397 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 78438 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

3 · Model

MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5-6 · Supporting Information · Table 3S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
no-fullerene cluster oscillator strength, state 1127.4148——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 130.0016——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 163.4648——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 782.677——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 112412 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 13651 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 16640 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 78439 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

4 · Model

MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5-6 · Supporting Information · Table 3S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
no-fullerene cluster oscillator strength, state 130.0042——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 2804.7917——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 321.017——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 802.5809——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 13668 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 280399 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 32611 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 80510 nm——SI Table
Exact Reported		5 · Supporting Information · Table 3S

TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09

Density functional theory

5 · Model

MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5-6 · Supporting Information · Table 3S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
no-fullerene cluster oscillator strength, state 1362.6265——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 162.231——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 1962.4928——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 50.0003——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster oscillator strength, state 943.5877——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 136420 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 16876 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 196393 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 51009 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S
no-fullerene cluster excitation wavelength, state 94474 nm——SI Table
Exact Reported		6 · Supporting Information · Table 3S

TD-DFT electronic absorption; TPSSh/6-31G

Density functional theory

porphyrin unit 1 · Model

Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5 · Supporting Information · Table 2S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
porphyrin-unit oscillator strength, state 10.8972——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 121.2151——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 60.883——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 1883 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 12396 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 6447 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S

TD-DFT electronic absorption; TPSSh/6-31G

Density functional theory

porphyrin unit 2 · Model

Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5 · Supporting Information · Table 2S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
porphyrin-unit oscillator strength, state 11.068——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 111.4111——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 50.8025——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 1730 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 11399 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 5437 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S

TD-DFT electronic absorption; TPSSh/6-31G

Density functional theory

porphyrin unit 3 · Model

Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5 · Supporting Information · Table 2S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
porphyrin-unit oscillator strength, state 11.0299——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 101.6841——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 50.7082——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 1696 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 10408 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 5443 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S

TD-DFT electronic absorption; TPSSh/6-31G

Density functional theory

porphyrin unit 4 · Model

Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5 · Supporting Information · Table 2S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
porphyrin-unit oscillator strength, state 10.1052——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 201.1838——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 51.0487——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 1666 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 20401 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 5514 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S

TD-DFT electronic absorption; TPSSh/6-31G

Density functional theory

porphyrin unit 5 · Model

Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.

Context
computational model
Measurement source
5 · Supporting Information · Table 2S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
porphyrin-unit oscillator strength, state 10.6189——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 60.9734——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit oscillator strength, state 90.8383——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 1889 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 6473 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S
porphyrin-unit excitation wavelength, state 9422 nm——SI Table
Exact Reported		5 · Supporting Information · Table 2S

TD-DFT optical benchmark; HSE06, CAM-B3LYP and TPSSh with 6-31G(d,p)

Density functional theory

TD-DFT optical benchmark molecules · Model

Benchmarks against reported UV-vis bands for DA-ZnP in dimethylformamide, C60 in hexane, and C60@Zn(TPP) in chloroform; B3LYP-D3 geometry optimisation compared 6-31G(d,p) and def2-SVP basis sets.

Context
computational benchmark
Measurement source
8 · 3.3 Electronic Absorption Properties · Table 1S
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
TPSSh benchmark deviation range against experimental optical bandsMarked as a best value within this paper0.01-0.18 eV——Text
Range		8 · 3.3 Electronic Absorption Properties · Table 1S