ioChem-Find: Search

Search

Results/Page

Sort items by

In order

Item hits:

Title	Author(s)	Program	Method(s)	Basis Set	Energy
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