Browsing by Subject Computational Enzymology
Showing results 21 to 24 of 24
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Sep-2021 | PPantSCOMefullSR_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Minimum | RHF | 6-31G(D) | -4302.39791516; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.39791516; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RHF | 6-31G(D) | -4302.41092922; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.41092922; Eh |