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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-6omee03-ec1/3t-tbujohnphos-6omee03-ec1-orcasp 3t_tbujohnphos_6omee03_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.10886124; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome21-t4/3t-tbujohnphos-6ome21-t4-orcasp 3t_tbujohnphos_6ome21_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1894.61267820; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-opt 3t_tbujohnphos_6ome17_ts_t2_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2148.78405614; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome20-ts-t3-t4/3t-tbujohnphos-6ome20-ts-t3-t4-opt 3t_tbujohnphos_6ome20_ts_t3_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1896.72985288; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome16-t2-h2o/3t-tbujohnphos-6ome16-t2-h2o-opt 3t_tbujohnphos_6ome16_t2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2148.80724331; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome18-t3-boh3/3t-tbujohnphos-6ome18-t3-boh3-opt 3t_tbujohnphos_6ome18_t3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2148.80785254; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome19-t3/3t-tbujohnphos-6ome19-t3-opt 3t_tbujohnphos_6ome19_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1896.75288149; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-orcasp 3t_tbujohnphos_6ome17_ts_t2_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2146.51882007; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome16-t2-h2o/3t-tbujohnphos-6ome16-t2-h2o-orcasp 3t_tbujohnphos_6ome16_t2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2146.52867724; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6ome18-t3-boh3/3t-tbujohnphos-6ome18-t3-boh3-orcasp 3t_tbujohnphos_6ome18_t3_boh3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2146.53468089; Eh
Results 5261-5270 of 5821 (Search time: 0.004 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