Browsing by Author Ortuño Maqueda, Manuel Angel
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-May-2026 | /1_defect 1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3119.57887178; Eh | |||
| 12-May-2026 | /1_defect 2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3389.70422171; Eh | |||
| 12-May-2026 | /1_defect 3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3389.67818293; Eh | |||
| 12-May-2026 | /1_defect 4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -3044.33320331; Eh | |||
| 12-May-2026 | /1_defect 5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3313.29696924; Eh | |||
| 12-May-2026 | /1_defect 6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3313.24146232; Eh | |||
| 12-May-2026 | /1_defect 7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00702179; Eh | |||
| 12-May-2026 | /1_defect 8 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00437273; Eh | |||
| 12-May-2026 | /1_defect 9 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3388.49320957; Eh | |||
| 12-May-2026 | /1_defect TS3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3389.63193498; Eh | |||
| 12-May-2026 | /1_defect TS7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00228621; Eh | |||
| 12-May-2026 | /1_defect TS8 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3945.98940251; Eh | |||
| 12-May-2026 | /2_defect 1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3082.69450604; Eh | |||
| 12-May-2026 | /2_defect 2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3352.82005506; Eh | |||
| 12-May-2026 | /2_defect 3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3352.79162862; Eh | |||
| 12-May-2026 | /2_defect 4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -3007.45014608; Eh | |||
| 12-May-2026 | /2_defect 5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3276.41465465; Eh | |||
| 12-May-2026 | /2_defect 6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3276.35727509; Eh | |||
| 12-May-2026 | /2_defect TS3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3352.74632961; Eh | |||
 | 6-Feb-2026 | Anisyl | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | UM062X | 6-31+G(D,P) 6-31G(D,P) GEN | -345.966085584; Eh |