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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | fragSR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.788800875; Eh | ||
 | fragSR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.789553820; Eh | ||
 | fragSS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.784472117; Eh | ||
 | fragSS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.787632625; Eh | ||
 | fragRR2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.791514210; Eh | ||
 | fragRR2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.786045333; Eh | ||
 | fragRS2OHax_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.785922021; Eh | ||
 | fragRS2OHeq_B3LYP_6-31plGdp_PCM_ener_opt_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | 6-31+G(D,P) | -803.782238082; Eh | ||
 | fragSR2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.090314983; Eh | ||
 | fragSR2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.088186984; Eh | ||
 | fragSS2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.083523658; Eh | ||
 | fragSS2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.087030492; Eh | ||
 | fragRR2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.090628576; Eh | ||
 | fragRR2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.084813340; Eh | ||
 | fragRS2OHax_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.086542994; Eh | ||
 | fragRS2OHeq_MP2_6-31plGdp_PCM_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RMP2-FC | 6-31+G(D,P) | -799.079706899; Eh |
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