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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
3-Sep-2021	PPantSCOMefullRR_HF_6-31Gd_ener_freq	Van der Kamp, Marc	Gaussian; 09; ES64L-G09RevD.01	Single point Minimum	RHF	6-31G(D)	-4302.41455636; 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	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	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

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