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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Jun-2021 | /Fragments HCN | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -93.2228191; Eh | ||||
14-Jun-2021 | /Fragments HNCNH | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -148.4530193; Eh | ||||
14-Jun-2021 | /Fragments NH2CN | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -148.4625973; Eh | ||||
14-Jun-2021 | /Fragments NH3 | Haack, Alexander | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; RCCSD | 6-311++G(D,P) | -56.4346743; Eh | ||||
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 | 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_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) | -803.786045333; 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 | fragRS2OHax_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) | -803.785922021; 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 | fragRS2OHeq_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) | -803.782238082; 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 | 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 | fragSR2OHax_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) | -799.090314983; 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 | 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 | ||||
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 | fragSS2OHax_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) | -799.083523658; Eh | ||||
3-Sep-2021 | fragSS2OHeq_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) | -803.787632625; 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 |