Browsing by Author Nuñez Rapan, Gonzalo Dario
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Aug-2025 | bf3 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -324.494547288; Eh | |||
 | 27-Aug-2025 | bf4k | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1024.43132168; Eh | |||
 | 27-Aug-2025 | h2o | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -76.4011520359; Eh | |||
 | 27-Aug-2025 | HOBF3K | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1000.39294098; Eh | |||
 | 27-Aug-2025 | kf | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -699.831711598; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_int_V | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -2772.23921296; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_int_VI | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1747.89762316; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_int_VII_NoBF3 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -2447.76324043; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_int_VIII_BF3 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1892.59297813; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_int_VIII_noBF3 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1567.99548886; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_intII_h2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -458.469433356; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_intII_K | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1057.86156028; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_intIV | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -557.598497741; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_intVI_BF3_mig1-2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -2772.34730593; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_ts_II-IV_2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G++(D,P) GENECP | -2772.18536802; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_ts_IV-V | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G++(D,P) GENECP | -2772.22260283; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_ts_VI-VII | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G++(D,P) GENECP | -2772.33348604; Eh | |||
 | 27-Aug-2025 | /Mechanism_A fig1_tsV-VI_2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G++(D,P) GENECP | -2772.22307838; Eh | |||
 | 27-Aug-2025 | /Mechanism_B fig2_int_I | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1534.42831691; Eh | |||
 | 27-Aug-2025 | /Mechanism_B fig2_int_III | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G++(D,P) GENECP | -1992.92151860; Eh |