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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-12-ts-rxt-t1/3t-tbujohnphos-12-ts-rxt-t1-opt 3t-tbujohnphos-12-ts-rxt-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1958.15691848; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-opt 3t-tbujohnphos-10-ts-c3-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1782.40764322; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-11-c4/3t-tbujohnphos-11-c4-opt 3t-tbujohnphos-11-c4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1782.42498095; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-13-t1/3t-tbujohnphos-13-t1-opt 3t-tbujohnphos-13-t1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1958.17537763; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-opt 3t-tbujohnphos-09-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1782.45702368; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-12-ts-rxt-t1/3t-tbujohnphos-12-ts-rxt-t1-orcasp 3t-tbujohnphos-12-ts-rxt-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1956.02145102; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-orcasp 3t-tbujohnphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1780.33494526; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-11-c4/3t-tbujohnphos-11-c4-orcasp 3t-tbujohnphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1780.35386140; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-09-c3/3t-tbujohnphos-09-c3-orcasp 3t-tbujohnphos-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1780.39293241; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-07-ts-c2-c3/3t-tbujohnphos-07-ts-c2-c3-opt 3t-tbujohnphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2034.50991173; Eh
Results 3831-3840 of 5215 (Search time: 0.002 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF