Supplementary data: Excited Electronic States of Sr2: Ab Initio Predictions and Experimental Observation of the 2^1Σ_u^+ State

Theoretical and experimental potential energy curves of the 21Σ+u state in the Sr2 molecule.Experimental energies of the observed rovibrational levels in the 21Σ+u state. Supplementary data toExcited electronic states of Sr2: ab initio predictions and experimental observation of the 21Σ+u stateJ. Szczepkowski, M. Gronowski, A. Grochola, W. Jastrzebski, M. Tomza, P. Kowalczyk doi:10.1021/acs.jpca.3c02056 This folder contains in ASCII format: Sr2_EnergyLevels.dat List of experimentally observed energy levels obtained via Polarization Labeling SpectroscopySr2_RKR_2sSigma_p_u.dat The RKR PEC of the 21Σ+u state CIPT2Q5Z.zip The ab initio PEC calculated with the CIPTQ5Z method, The archive contains files:Sr2_CIPT2Q5Z_1De_u.txtSr2_CIPT2Q5Z_1Pi_u.txtSr2_CIPT2Q5Z_1Sg_u.txtSr2_CIPT2Q5Z_2Pi_u.txtSr2_CIPT2Q5Z_2Sg_u.txtecpCCSDT3CBS.zip The ab initio PEC calculated with the ecpCCSDT3CBS methodThe archive contains files:Sr2_ecpCCSDT3CBS_2Sg_u.txtSr2_ecpCCSDT3CBS_2Pi_u.txtSr2_ecpCCSDT3CBS_1Sg_u.txtSr2_ecpCCSDT3CBS_1Pi_u.txtSr2_ecpCCSDT3CBS_1De_u.txtsMRCIQ5Z.zip The ab initio PEC calculated with the sMRCIQ5Z method The archive contains files:Sr2_sMRCIQ5Z_t_PIu.txtSr2_sMRCIQ5Z_t_PIg.txtSr2_sMRCIQ5Z_q_PIu.txtSr2_sMRCIQ5Z_q_PIg.txtSr2_sMRCIQ5Z_t_SIGup.txtSr2_sMRCIQ5Z_s_PIu.txtSr2_sMRCIQ5Z_t_SIGgp.txtSr2_sMRCIQ5Z_s_SIGgp.txtSr2_sMRCIQ5Z_q_SIGgp.txtSr2_sMRCIQ5Z_t_SIGum.txtSr2_sMRCIQ5Z_s_PIg.txtSr2_sMRCIQ5Z_t_SIGgm.txtSr2_sMRCIQ5Z_s_SIGup.txtSr2_sMRCIQ5Z_s_SIGgm.txtSr2_sMRCIQ5Z_q_SIGum.txtSr2_sMRCIQ5Z_q_DELg.txtSr2_sMRCIQ5Z_t_DELg.txtSr2_sMRCIQ5Z_s_DELg.txtSr2_sMRCIQ5Z_q_SIGup.txtSr2_sMRCIQ5Z_t_DELu.txtSr2_sMRCIQ5Z_s_SIGum.txtSr2_sMRCIQ5Z_q_SIGgm.txtSr2_sMRCIQ5Z_q_DELu.txtSr2_sMRCIQ5Z_s_DELu.txt