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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Sep-2021 | fragRR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -803.791514210; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullRS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.43845045; 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 | PPantSCOMefullRR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.41455636; Eh | |||
 | 3-Sep-2021 | fragSS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -803.784472117; Eh | |||
 | 3-Sep-2021 | fragSR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -803.788800875; Eh | |||
 | 3-Sep-2021 | fragSR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -803.789553820; 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 |
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