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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -345.612329564; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -213.832127461; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -559.454204421; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -76.4423603809; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -483.006284106; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_3 Glycidol_3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.402127800; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -449.282967232; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_2 Glycidol_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.401087096; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/IC/IC_2/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -1838.97000151; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OMe/Glycidol_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -307.741242528; Eh |
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