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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_SR-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RDFTB | - | -85.4561018627; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_RSR-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RDFTB | - | -85.4270203110; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_RSR-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1612.74963446; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullRS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RHF | 6-31G(D) | -4302.43845045; Eh | |||
 | 3-Sep-2021 | fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.079706899; Eh | |||
 | 3-Sep-2021 | fragRS2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.086542994; Eh | |||
 | 3-Sep-2021 | fragRR2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.090628576; Eh | |||
 | 3-Sep-2021 | fragRR2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.084813340; Eh | |||
 | 3-Sep-2021 | fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.087030492; Eh | |||
 | 3-Sep-2021 | fragSR2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RMP2-FC | 6-31+G(D,P) | -799.088186984; Eh |
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