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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-opt 3t_tbujohnphos_6cne19_et3_bpinoh
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.76621868; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-opt 3t_tbujohnphos_6cne17_et2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2360.75205414; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-opt 3t_tbujohnphos_6ome01_rxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.49582251; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-orcasp 3t_tbujohnphos_6cne18_ts_et2_et3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2358.15831535; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-orcasp 3t_tbujohnphos_6cne19_et3_bpinoh
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2358.17893453; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-orcasp 3t_tbujohnphos_6cne17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2358.17702333; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-orcasp 3t_tbujohnphos_6ome01_rxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.27334996; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-opt 3t_tbujohnphos_6cne13_ts_etrxt_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2284.42654708; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-opt 3t_tbujohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2284.43205496; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-opt 3t_tbujohnphos_6cne16_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2284.45449999; Eh
Results 5301-5310 of 5821 (Search time: 0.007 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2835
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF