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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2021 | /solvent H3O+_n=4 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -305.991608730; Eh | |||
 | 30-Jun-2021 | /solvent H3O+_n=3 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -229.561560934; Eh | |||
 | 30-Jun-2021 | /solvent H2O_n=4 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -305.636630694; Eh | |||
 | 30-Jun-2021 | /solvent THF_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -464.598695721; Eh | |||
 | 30-Jun-2021 | /solvent THFH+_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -232.621487672; Eh | |||
 | 30-Jun-2021 | /solvent THF_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) 6-31G(D) GEN | -232.295275899; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_7_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3470.38070251; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_7_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3470.81416000; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_6_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1937.68832614; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_1_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3511.26382541; Eh |
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