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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
PPantSCOMefullSR_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.39791516; Eh | |||
PPantSCOMefullSR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.39791516; Eh | |||
PPantSCOMefullSS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.41092922; Eh | |||
PPantSCOMefullSS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.41092922; Eh | |||
PPantSCOMefullRR_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.41455636; Eh | |||
PPantSCOMefullRR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.41455636; Eh | |||
PPantSCOMefullRS_HF_6-31Gd_ener_freq | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.43845045; Eh | |||
PPantSCOMefullRS_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | RHF | 6-31G(D) | -4302.43845045; Eh | |||
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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Results 1-24 of 24 (Search time: 0.002 seconds).
Discover
Subject
- 24 2D-NMR
- 24 Computational Enzymology
- 24 Polyketides
- 24 QM/MM
Basis
- 16 6-31+G(D,P)
- 8 6-31G(D)
Stoichiometry
Calculation type
Institution