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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2018 | /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RS-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1612.75445359; Eh | |||
 | 19-Nov-2018 | /RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RRS-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.416802092365; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_SR-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RDFTB | - | -85.1515789769; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_RSR-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.424380531060; Eh | |||
 | 19-Nov-2018 | /RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.440898811938; Eh | |||
 | 19-Nov-2018 | /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RRS-2product | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1612.74749856; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_SR-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | - | -0.450562973811; Eh | |||
 | 19-Nov-2018 | /SR_1_to_RSR_1_DFT SR-1toRSR-2_B3LYP_6-31plGdp_SR-1reactant | Van der Kamp, Marc; Serapian, Stefano | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1612.75443853; Eh | |||
 | 3-Sep-2021 | PPantSCOMefullSR_HF_6-31Gd_enertight_opt | Van der Kamp, Marc | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RHF | 6-31G(D) | -4302.39791516; 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 |
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