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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-6ome19-t3/3t-tbujohnphos-6ome19-t3-orcasp 3t_tbujohnphos_6ome19_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1894.61122832; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome14-ts-t1-t2/3t-tbujohnphos-6ome14-ts-t1-t2-opt 3t_tbujohnphos_6ome14_ts_t1_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.47645036; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome12-ts-rxt-t1/3t-tbujohnphos-6ome12-ts-rxt-t1-opt 3t_tbujohnphos_6ome12_ts_rxt_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.47125417; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome15-t2/3t-tbujohnphos-6ome15-t2-opt 3t_tbujohnphos_6ome15_t2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.50431397; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome13-t1/3t-tbujohnphos-6ome13-t1-opt 3t_tbujohnphos_6ome13_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2072.49223734; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome14-ts-t1-t2/3t-tbujohnphos-6ome14-ts-t1-t2-orcasp 3t_tbujohnphos_6ome14_ts_t1_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.24715324; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome12-ts-rxt-t1/3t-tbujohnphos-6ome12-ts-rxt-t1-orcasp 3t_tbujohnphos_6ome12_ts_rxt_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.24845427; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome11-c4/3t-tbujohnphos-6ome11-c4-orcasp 3t_tbujohnphos_6ome11_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1894.58480079; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome15-t2/3t-tbujohnphos-6ome15-t2-orcasp 3t_tbujohnphos_6ome15_t2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.28207839; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome13-t1/3t-tbujohnphos-6ome13-t1-orcasp 3t_tbujohnphos_6ome13_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2070.26296099; Eh
Results 5271-5280 of 5821 (Search time: 0.003 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