ZnOEP S0
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1369.048693
ZnOEP T1 (UDFT)
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1368.983407
ZnOEP anion radical
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1369.139266
ZnOEP cation radical
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1368.871956
ZnTPP S0
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1978.904353
ZnTPP T1 (UDFT)
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1978.850014
ZnTPP anion radical
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1979.006548
ZnTPP cation radical
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1978.726660
TPP S0
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1914.384429
TPP T1 (UDFT)
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1914.333318
TPP anion radical
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1914.493628
TPP cation radical
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1914.201241
ZnTSP S0
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1359.063046
ZnTSP T1 (UDFT)
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1359.011432
ZnTSP anion radical
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1359.182701
ZnTSP cation radical
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1358.873224
ZnTtBuAzP S0
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1275.894961
ZnTtBuAzP T1 (UDFT)
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1275.842677
ZnTtBuAzP anion radical
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1276.015800
ZnTtBuAzP cation radical
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1275.699502
ZnTtBuPC S0
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1733.389657
ZnTtBuPC T1 (UDFT)
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1733.347768
ZnTtBuPC anion radical
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1733.507215
ZnTtBuPC cation radical
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
1
Energy
-1733.211485
ZnOBuOPC S0
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-2649.828394
ZnOBuOPC T1 (UDFT)
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-2649.795521
ZnOBuOPC anion radical
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-2649.938578
ZnOBuOPC cation radical
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-2649.667770
ZntBuNPC S0
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-2348.164347
ZntBuNPC T1 (UDFT)
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-2348.130739
ZntBuNPC anion radical
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-2348.279061
ZntBuNPC cation radical
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-2348.000052
DTPA S0
Compound: DTPA, 2-(dodecylthiocarbonothioylthio)propionic acid
Simplified: BTPA, 2-(butylthiocarbonothioylthio)propionic acid
Functional: B3LYP-d3bj Basis Set: 6-311g* for C O S H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1658.575271
DTPA anion radical
Compound: DTPA, 2-(dodecylthiocarbonothioylthio)propionic acid
Simplified: BTPA, 2-(butylthiocarbonothioylthio)propionic acid
Functional: B3LYP-d3bj Basis Set: 6-311g* for C O S H Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1658.677023
TEA S0
Compound: TEA, triethylamine
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-292.513742
TEA cation radical
Compound: TEA, triethylamine
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-292.3359139
Oxygen ground state
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
triplet
3
Charge
0
Energy
-150.3771927
Singlet oxygen
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
singlet
1
Charge
0
Energy
-150.3153241
Superoxide
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-150.4667954