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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2021 | /models_type1/ligands Im-_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -225.8457018; Eh | ||||
30-Apr-2021 | /models_type0/species_A_and_B doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2309.05872784; Eh | ||||
30-Apr-2021 | /models_type2/species_A doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2555.35731484; Eh | ||||
30-Apr-2021 | /models_type1/species_2a doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.90161166; Eh | ||||
30-Apr-2021 | /models_type2/species_1 quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2784.81778363; Eh |
Results 181-190 of 267 (Search time: 0.0 seconds).
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Subject
- 195 Porphyrinoids
- 170 Spin crossover
- 121 Metalloenzymes
- 121 Reaction mechanisms
- 121 Tautomerism
- 74 Crystal structure
- 74 Iron
- 74 Spin states
- 34 Metallocenes
- 17 Cyanides
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Method
- 97 UB3LYP
- 74 U-DFT
- 36 SLA PW PBX PBC
- 30 DFT
- 24 RB3LYP