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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Mar-2026 | DLPNO-CCSDparT_A1 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | dlpno-ccsd(t) | def2-tzvppd; def2-tzvppd/C; def2/J | -939.92849694024221; Eh | |||
 | 16-Mar-2026 | SP_E3c_TPSShD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1074.36712772175088; Eh | |||
 | 29-Jul-2024 | A2aiso_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1321.13319389; Eh | |||
 | 29-Jul-2024 | SP_TSB3biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4220936; Eh | |||
 | 29-Jul-2024 | A2biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1321.13262767; Eh | |||
 | 29-Jul-2024 | B2aiso_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1305.17628729; Eh | |||
 | 29-Jul-2024 | TSE3a-chair | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.11121539; Eh | |||
 | 29-Jul-2024 | ac2oh | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -382.135535745; Eh | |||
 | 29-Jul-2024 | acoh2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -229.477585969; Eh | |||
 | 29-Jul-2024 | SM2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -360.607685537; Eh |
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